1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid

C16H12ClNO2 — CID 22310899

IUPAC1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyKQKQMDNBLKHSEQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.04
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid

1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310899) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22310899
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyKQKQMDNBLKHSEQ-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-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid (CID 22310899) is 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is KQKQMDNBLKHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]indole-2-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-2-carboxylic acid is sourced from PubChem (CID 22310899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).