3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

C12H9BrN2O — CID 84743323

IUPAC3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2cc(Br)ccc2c1C(=O)CC#N
InChIInChI=1S/C12H9BrN2O/c1-7-12(11(16)4-5-14)9-3-2-8(13)6-10(9)15-7/h2-3,6,15H,4H2,1H3
InChIKeyFVHRQYQBGAQSJH-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.34
Rot. Bonds2

About 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (PubChem CID 84743323) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
PubChem CID84743323
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2cc(Br)ccc2c1C(=O)CC#N
InChIInChI=1S/C12H9BrN2O/c1-7-12(11(16)4-5-14)9-3-2-8(13)6-10(9)15-7/h2-3,6,15H,4H2,1H3
InChIKeyFVHRQYQBGAQSJH-UHFFFAOYSA-N
XLogP3.34
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
2-(6-bromo-2-methyl-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073019
1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
1-(6-bromo-2-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine
CID 13384095
3-acetyl-2-methyl-1H-indole-6-carboxylic acid
CID 105470655
5-bromo-N,N,2-trimethyl-1H-indole-3-carboxamide
CID 65335394
(2,4-dibromophenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 107949694
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662949
6-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 82402312
N-(5-bromo-2-methylphenyl)-2-cyano-N-methylacetamide
CID 115173041

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (CID 84743323) is 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is Cc1[nH]c2cc(Br)ccc2c1C(=O)CC#N.
What is the InChIKey of 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The InChIKey is FVHRQYQBGAQSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c1-7-12(11(16)4-5-14)9-3-2-8(13)6-10(9)15-7/h2-3,6,15H,4H2,1H3.
What are the key properties of 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile has a molecular weight of 277.12 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 84743323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).