Standard Compound Records

Database Entry: cq_05006

2D-Structure

3D-Structure

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Basic Information

Name:Skatole;3-Methylindole
Synonyms:Skatole;3-Methylindole;1H-Indole, 3-methyl-;3-METHYLINDOLE;3-MI;3-Methyl-1H-indole;3-Methyl-4,5-benzopyrrole;83-34-1;AI3-24372;CCRIS 8961;EINECS 201-471-7;FEMA No. 3019;HSDB 3511;Indole, 3-methyl-;NSC 122024;Scatole;Skatol;beta-Methylindole;3-methyl-1H-indole;HMDB00466;;b-Methylindole;methyl-3-indole
Molecular Weight:131.17446
Formula:C9H9N
CAS:83-34-1
Isomeric SMILES:CC1=CNC2=CC=CC=C12
Canonical SMILES:CC1=CNC2=CC=CC=C12
InChI:InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
Experimental Water Solubility:0.498 mg/mL [PEARLMAN,RS et al.(1984)]
Predicted Water Solubility:3.04 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.60 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.58 [Predicted by ALOGPS]; 2.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C08313
PubChem SID:149719
PubChem CID:6736
ChemIDplus:000083341
CHEBI:9171
HMDB:|HMDB00466|
PDB Component ID:
MetaCyc ID:|SKATOLE|
UM-BBD ID:
BMRB ID:|3_methylindole|

NMR related

MMCD Experimental_NMR: expnmr_00539 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00466||

HMDB_EXPERIMENTAL_HSQC: HMDB00466||

HMDB_PREDICTED_HNMR: HMDB00466 ||

HMDB_PREDICTED_CNMR: HMDB00466 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191718,7,8,91116.6N_AN_A9.4
2C3131112,15,422122.0N_AN_A118.9
3C3121013,14,333120.0N_AN_A121.7
4C3151313,17,644119.0N_AN_A118.6
5C3141212,16,555111.0N_AN_A110.9
6C311918,10,266123.0N_AN_A121.6
7C4181619,11,1777111.0N_AN_A111.0
8C4171515,18,1688127.5N_AN_A128.0
9C4161414,17,1099136.5N_AN_A136.0
10N10811,16,11010N_AN_AN_AN_A
11H7719N_AN_A2.05N_AN_AN_A
12H8719N_AN_A2.05N_AN_AN_A
13H9719N_AN_A2.05N_AN_AN_A
14H4413N_AN_A6.97N_AN_AN_A
15H3312N_AN_A7.13N_AN_AN_A
16H6615N_AN_A7.58N_AN_AN_A
17H5514N_AN_A7.34N_AN_AN_A
18H2211N_AN_A6.8N_AN_AN_A
19H1110N_AN_A10.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00466||

C12N14 Mass data:131.073499294
C13N14 Mass data:140.103692834
C12N15 Mass data:132.070534187
C13N15 Mass data:141.100727727

Miscellanea

Order_Status:DONE
Organism:hsa; meta
Location:Fridge C UW Box 5 I4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: