Standard Compound Records

Database Entry: cq_01641

2D-Structure

3D-Structure

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Basic Information

Name:Indole-3-acetamide
Synonyms:Indole-3-acetamide;1H-Indole-3-acetamide;879-37-8;EINECS 212-904-4;Indole-3-acetamide (8CI);Indoleacetamide;NSC 1969;2-(1H-indol-3-yl)acetamide;2-(1H-indol-3-yl)ethanamide
Molecular Weight:174.1992
Formula:C10H10N2O
CAS:879-37-8
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CC(=O)N
InChI:InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
Experimental Water Solubility:
Predicted Water Solubility:1.66 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.17 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02693
PubChem SID:212329
PubChem CID:397
ChemIDplus:000879378
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-237|
UM-BBD ID:
BMRB ID:|indole_3_acetamide|

NMR related

MMCD Experimental_NMR: expnmr_00710 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161415,18,611122.0N_AN_AN_A
2C3151316,17,522120.0N_AN_AN_A
3C3181616,21,833119.0N_AN_AN_A
4C3171515,20,744111.0N_AN_AN_A
5C3141222,13,466123.0N_AN_AN_A
6C2232122,19,9,105536.7N_AN_AN_A
7C4211918,20,2288127.5N_AN_AN_A
8C4201817,21,1399136.5N_AN_AN_A
9C4222014,23,2177109.5N_AN_AN_A
10C4191723,12,111010172.5N_AN_AN_A
11N121019,1,21111N_AN_AN_AN_A
12N131114,20,31212N_AN_AN_AN_A
13O119191313N_AN_AN_AN_A
14H9823N_AN_A3.32N_AN_AN_A
15H10823N_AN_A3.32N_AN_AN_A
16H6516N_AN_A6.97N_AN_AN_A
17H5415N_AN_A7.13N_AN_AN_A
18H8718N_AN_A7.58N_AN_AN_A
19H7617N_AN_A7.34N_AN_AN_A
20H4314N_AN_A6.8N_AN_AN_A
21H1112N_AN_A7.21N_AN_AN_A
22H2112N_AN_A7.21N_AN_AN_A
23H3213N_AN_A10.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:174.079312953
C13N14 Mass data:184.112861332
C12N15 Mass data:176.07338274
C13N15 Mass data:186.106931118

Miscellanea

Order_Status:DONE
Organism:aci; ana; ape; atc; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcz; bja; bme; bpa; bpe; btk; bur; cal; cjk; daga; dar; ddha; dkwa; dmgr; dra; dsba; dsmi; dspd; dvu; dyli; ecsi; egma; ehvu; esbi; ezma; hpj; hpy; lic; lil; lla; lpf; lpn; lpp; map; mbo; mle; mlo; mpa; mtc; mtu; nfa; noc; nph; nwi; pae; pfo; plu; ps; psp; pst; rpa; rso; rsp; sce; sil; sma; sme; sso; syn; tfu; ype; aau; aav; aba; abo; ace; ade; art; azo; bam; bch; bcn; bma; bpm; bps; bte; bxe; csa; dame; dge; dkla; dvl; ecc; eci; ecp; esja; fal; fra; gbe; gka; hac; hpa; ko; lwe; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mva; pcr; pde; pen; pol; psb; rde; reh; ret; reu; rha; rle; rme; rpb; rpc; rpd; rru; rxy; sit; sru; sus; ter; avar240292; bjap224911; bpse28450; noce323261; npha348780; nwin323098; pmar74546; reut264198; rsph272943; selo1140; spom246200; ssp1131-1; ssp1131; acr; afm; afw; ajs; amt; ani; bbt; bra; bvi; cbe; csc; cth; dbmo; dcbr; deb; dme; drm; gur; har; hha; hne; jan; maq; mbb; mbn; mem; mgi; mjl; mmw; mpt; oan; pap; pau; pic; pla; pna; pnu; ppf; prw; pvi; rrs; rsh; rsq; sen; smd; spo; swi; tet; vei; xau
Location:Fridge C UW Box 3 E7
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: