2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid

C11H10ClNO2 — CID 82269122

IUPAC2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid
SMILESCc1cc(C)c2c(C(=O)O)c(Cl)[nH]c2c1
InChIInChI=1S/C11H10ClNO2/c1-5-3-6(2)8-7(4-5)13-10(12)9(8)11(14)15/h3-4,13H,1-2H3,(H,14,15)
InChIKeyJXXGCCKZHBHSBM-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.14
Rot. Bonds1

About 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid

2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid (PubChem CID 82269122) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid
PubChem CID82269122
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid
SMILESCc1cc(C)c2c(C(=O)O)c(Cl)[nH]c2c1
InChIInChI=1S/C11H10ClNO2/c1-5-3-6(2)8-7(4-5)13-10(12)9(8)11(14)15/h3-4,13H,1-2H3,(H,14,15)
InChIKeyJXXGCCKZHBHSBM-UHFFFAOYSA-N
XLogP3.14
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid?
The IUPAC name of 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid (CID 82269122) is 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid is Cc1cc(C)c2c(C(=O)O)c(Cl)[nH]c2c1.
What is the InChIKey of 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid?
The InChIKey is JXXGCCKZHBHSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-5-3-6(2)8-7(4-5)13-10(12)9(8)11(14)15/h3-4,13H,1-2H3,(H,14,15).
What are the key properties of 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid?
2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid has a molecular weight of 223.66 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid is sourced from PubChem (CID 82269122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).