2-(3-cyano-2-methylindol-1-yl)acetic acid

C12H10N2O2 — CID 653215

IUPAC2-(3-cyano-2-methylindol-1-yl)acetic acid
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)
InChIKeyJKRYSSLJLLGUDE-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.91
Rot. Bonds2

About 2-(3-cyano-2-methylindol-1-yl)acetic acid

2-(3-cyano-2-methylindol-1-yl)acetic acid (PubChem CID 653215) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(3-cyano-2-methylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-methylindol-1-yl)acetic acid
PubChem CID653215
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(3-cyano-2-methylindol-1-yl)acetic acid
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)
InChIKeyJKRYSSLJLLGUDE-UHFFFAOYSA-N
XLogP1.91
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methylindol-1-yl)acetic acid?
The IUPAC name of 2-(3-cyano-2-methylindol-1-yl)acetic acid (CID 653215) is 2-(3-cyano-2-methylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-methylindol-1-yl)acetic acid?
The canonical SMILES for 2-(3-cyano-2-methylindol-1-yl)acetic acid is Cc1c(C#N)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-(3-cyano-2-methylindol-1-yl)acetic acid?
The InChIKey is JKRYSSLJLLGUDE-UHFFFAOYSA-N. 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).
What are the key properties of 2-(3-cyano-2-methylindol-1-yl)acetic acid?
2-(3-cyano-2-methylindol-1-yl)acetic acid has a molecular weight of 214.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methylindol-1-yl)acetic acid is sourced from PubChem (CID 653215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).