4-chloro-3-(cyanomethyl)indole-1-carboxylic acid

C11H7ClN2O2 — CID 22262936

IUPAC4-chloro-3-(cyanomethyl)indole-1-carboxylic acid
SMILESN#CCc1cn(C(=O)O)c2cccc(Cl)c12
InChIInChI=1S/C11H7ClN2O2/c12-8-2-1-3-9-10(8)7(4-5-13)6-14(9)11(15)16/h1-3,6H,4H2,(H,15,16)
InChIKeyIEOKFIYGMCETOM-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.89
Rot. Bonds1

About 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid

4-chloro-3-(cyanomethyl)indole-1-carboxylic acid (PubChem CID 22262936) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-(cyanomethyl)indole-1-carboxylic acid
PubChem CID22262936
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Name4-chloro-3-(cyanomethyl)indole-1-carboxylic acid
SMILESN#CCc1cn(C(=O)O)c2cccc(Cl)c12
InChIInChI=1S/C11H7ClN2O2/c12-8-2-1-3-9-10(8)7(4-5-13)6-14(9)11(15)16/h1-3,6H,4H2,(H,15,16)
InChIKeyIEOKFIYGMCETOM-UHFFFAOYSA-N
XLogP2.89
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid?
The IUPAC name of 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid (CID 22262936) is 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid.
What is the SMILES notation for 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid?
The canonical SMILES for 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid is N#CCc1cn(C(=O)O)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid?
The InChIKey is IEOKFIYGMCETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c12-8-2-1-3-9-10(8)7(4-5-13)6-14(9)11(15)16/h1-3,6H,4H2,(H,15,16).
What are the key properties of 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid?
4-chloro-3-(cyanomethyl)indole-1-carboxylic acid has a molecular weight of 234.64 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(cyanomethyl)indole-1-carboxylic acid is sourced from PubChem (CID 22262936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).