1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid

C16H12ClNO2 — CID 22310877

IUPAC1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-14-7-2-1-5-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyCVPGDWLGSKSTNB-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.04
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid

1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310877) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22310877
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-14-7-2-1-5-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyCVPGDWLGSKSTNB-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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Related Compounds

1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431
1-[(3-chlorophenyl)methyl]indole-2-carbaldehyde
CID 122702906
1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67666639
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236
1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride
CID 22097790
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid (CID 22310877) is 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is CVPGDWLGSKSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-14-7-2-1-5-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid?
1-[(3-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-[(3-chlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).