1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid

C16H12ClNO2 — CID 175724450

IUPAC1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid
SMILESCc1cccc2cc(C(=O)O)n(-c3cccc(Cl)c3)c12
InChIInChI=1S/C16H12ClNO2/c1-10-4-2-5-11-8-14(16(19)20)18(15(10)11)13-7-3-6-12(17)9-13/h2-9H,1H3,(H,19,20)
InChIKeyDJJHKJOHYRLAFA-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.29
Rot. Bonds2

About 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid

1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid (PubChem CID 175724450) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid
PubChem CID175724450
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid
SMILESCc1cccc2cc(C(=O)O)n(-c3cccc(Cl)c3)c12
InChIInChI=1S/C16H12ClNO2/c1-10-4-2-5-11-8-14(16(19)20)18(15(10)11)13-7-3-6-12(17)9-13/h2-9H,1H3,(H,19,20)
InChIKeyDJJHKJOHYRLAFA-UHFFFAOYSA-N
XLogP4.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid (CID 175724450) is 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid is Cc1cccc2cc(C(=O)O)n(-c3cccc(Cl)c3)c12.
What is the InChIKey of 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid?
The InChIKey is DJJHKJOHYRLAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10-4-2-5-11-8-14(16(19)20)18(15(10)11)13-7-3-6-12(17)9-13/h2-9H,1H3,(H,19,20).
What are the key properties of 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid?
1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7-methylindole-2-carboxylic acid is sourced from PubChem (CID 175724450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).