CAS 5416-80-8 | 3-Formyl-2-Methylindole | CAS Number 5416-80-8

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5416-80-8 | 3-Formyl-2-Methylindole

CAS No: 5416-80-8 Catalog No: AG003JHX MDL No:MFCD00012077

Product Description

Catalog Number:

AG003JHX

Chemical Name:

3-Formyl-2-Methylindole

CAS Number:

5416-80-8

Molecular Formula:

C10H9NO

Molecular Weight:

159.1846

MDL Number:

MFCD00012077

IUPAC Name:

2-methyl-1H-indole-3-carbaldehyde

InChI:

InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3

InChI Key:

CYZIVXOEJNAIBS-UHFFFAOYSA-N

SMILES:

O=Cc1c(C)[nH]c2c1cccc2

EC Number:

226-512-6

UNII:

R0Y4EK4FX7

NSC Number:

11895

Properties

Complexity:

181

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

159.068g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

159.188g/mol

Monoisotopic Mass:

159.068g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

32.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
(2-Methyl-1-phenyl-sulfonyl-1H-indol-3-yl)methanol.	Acta crystallographica. Section E, Structure reports online 20080201
Prediction of genotoxicity of chemical compounds by statistical learning methods.	Chemical research in toxicology 20050601