Standard Compound Records

Database Entry: cq_00325

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Indole;2,3-Benzopyrrole
Synonyms:Indole;2,3-Benzopyrrole;1-Azaindene;1-Benzazole;1-Benzo(b)pyrrole;120-72-9;1H-Indole;2,3-Benzopyrole;AI3-01540;Benzopyrrole;CCRIS 4421;Caswell No. 498B;EINECS 204-420-7;EPA Pesticide Chemical Code 025000;FEMA No. 2593;HSDB 599;INDOLE;Indol;Indol [German];Indole (natural);Ketole;NSC 1964;1H-indole;HMDB00738;;Benzo[b]pyrrole
Molecular Weight:117.14788
Formula:C8H7N
CAS:120-72-9
Isomeric SMILES:C1=CC=C2C(=C1)C=CN2
Canonical SMILES:C1=CC=C2C(=C1)C=CN2
InChI:InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Experimental Water Solubility:3.56 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:5.28 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.14 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.29 [Predicted by ALOGPS]; 2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00463
PubChem SID:151597
PubChem CID:798
ChemIDplus:000120729
CHEBI:16881
HMDB:|HMDB00738|
PDB Component ID:|IND|
MetaCyc ID:|INDOLE|
UM-BBD ID:
BMRB ID:|indole|

NMR related

MMCD Experimental_NMR: expnmr_00064 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00738||

HMDB_EXPERIMENTAL_HSQC: HMDB00738||

HMDB_PREDICTED_HNMR: HMDB00738 ||

HMDB_PREDICTED_CNMR: HMDB00738 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121211,14,511122.0126.628N_A120.9
2C3111112,13,422120.0128.760N_A118.8
3C3141412,16,733119.0127.916N_A120.0
4C3131311,15,644111.0115.411N_A111.4
5C310109,16,355102.5108.765N_A101.0
6C39910,8,266124.5129.339N_A125.0
7C4161614,10,1577128.0132.017N_A127.7
8C4151513,16,888135.5139.224N_A136.0
9N889,15,199N_A136.097N_AN_A
10H5512N_AN_A7.08.321N_A6.89
11H4411N_AN_A7.58.337N_A6.98
12H7714N_AN_A7.558.746N_A7.45
13H6613N_AN_A7.48.215N_A7.31
14H3310N_AN_A6.457.739N_A6.33
15H229N_AN_A7.278.074N_A7.24
16H118N_AN_A10.17.726N_A10.99

Mass Spectra related

HMDB_MASS_SPEC: HMDB00738||

C12N14 Mass data:117.05784923
C13N14 Mass data:125.084687932
C12N15 Mass data:118.054884123
C13N15 Mass data:126.081722825

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpa; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; dar; dcgr; dcnb; ddha; deh; det; dkla; dkwa; dncr; dps; dra; dsba; dsmi; dspd; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spn; spo; spr; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tel; tfu; tko; tma; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; hsa; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bch; bcn; bfr; bmf; bpm; bpn; bte; bxe; cch; cff; chu; cno; cph; csa; cya; cyb; daga; dde; dge; dvl; eci; ecp; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; aaeo63363; afer243159; aful2234; agro; anae240017; anthra; asp62977; asp76114; avar240292; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; ctep194439; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; linn1642; lint189518; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; reut264198; rpal258594; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; ccv; cfe; cha; cjd; cjj; ckl; csc; cth; deb; dno; drm; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; gur; har; hip; hiq; kra; lbj; lip; llm; mae; mbb; mbn; mem; mgi; mjl; mla; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; smr; spc; ssa; stp; sun; swi; syr; syx; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: