1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid

C16H12ClNO2 — CID 3744270

IUPAC1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C16H12ClNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)
InChIKeyOJWPITWTRRQRFX-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.04
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid

1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid (PubChem CID 3744270) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid
PubChem CID3744270
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C16H12ClNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)
InChIKeyOJWPITWTRRQRFX-UHFFFAOYSA-N
XLogP4.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid (CID 3744270) is 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid?
The InChIKey is OJWPITWTRRQRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 3744270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).