2-(3-cyano-2-methylindol-1-yl)acetate

C12H9N2O2- — CID 6957155

IUPAC2-(3-cyano-2-methylindol-1-yl)acetate
SMILESCc1c(C#N)c2ccccc2n1CC(=O)[O-]
InChIInChI=1S/C12H10N2O2/c1-8-10(6-13)9-4-2-3-5-11(9)14(8)7-12(15)16/h2-5H,7H2,1H3,(H,15,16)/p-1
InChIKeyJKRYSSLJLLGUDE-UHFFFAOYSA-M
MW213.22 g/mol
LogP0.57
Rot. Bonds2

About 2-(3-cyano-2-methylindol-1-yl)acetate

2-(3-cyano-2-methylindol-1-yl)acetate (PubChem CID 6957155) has the molecular formula C12H9N2O2- and a molecular weight of 213.22 g/mol. Its IUPAC name is 2-(3-cyano-2-methylindol-1-yl)acetate.

Molecular Properties

Compound Name2-(3-cyano-2-methylindol-1-yl)acetate
PubChem CID6957155
Molecular FormulaC12H9N2O2-
Molecular Weight213.22 g/mol
Exact Mass213.07
IUPAC Name2-(3-cyano-2-methylindol-1-yl)acetate
SMILESCc1c(C#N)c2ccccc2n1CC(=O)[O-]
InChIInChI=1S/C12H10N2O2/c1-8-10(6-13)9-4-2-3-5-11(9)14(8)7-12(15)16/h2-5H,7H2,1H3,(H,15,16)/p-1
InChIKeyJKRYSSLJLLGUDE-UHFFFAOYSA-M
XLogP0.57
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-formyl-2-methylindol-1-yl)acetate
CID 5175467
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670
2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 95203720
2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile
CID 78085304
2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile
CID 50983314
2-(3-cyano-2-methylindol-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
CID 56707417
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate
CID 7425476
1-acetyl-2-chloroindole-3-carbonitrile
CID 67060642
1-[2-(2-methoxyphenoxy)ethyl]-2-methylindole-3-carbonitrile
CID 951786
1,2-diethylindole-3-carbonitrile
CID 22689233
1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile
CID 951782

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methylindol-1-yl)acetate?
The IUPAC name of 2-(3-cyano-2-methylindol-1-yl)acetate (CID 6957155) is 2-(3-cyano-2-methylindol-1-yl)acetate.
What is the SMILES notation for 2-(3-cyano-2-methylindol-1-yl)acetate?
The canonical SMILES for 2-(3-cyano-2-methylindol-1-yl)acetate is Cc1c(C#N)c2ccccc2n1CC(=O)[O-].
What is the InChIKey of 2-(3-cyano-2-methylindol-1-yl)acetate?
The InChIKey is JKRYSSLJLLGUDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O2/c1-8-10(6-13)9-4-2-3-5-11(9)14(8)7-12(15)16/h2-5H,7H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-(3-cyano-2-methylindol-1-yl)acetate?
2-(3-cyano-2-methylindol-1-yl)acetate has a molecular weight of 213.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methylindol-1-yl)acetate is sourced from PubChem (CID 6957155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).