1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid

C22H15ClFNO2 — CID 53346503

IUPAC1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
InChIKeyIOOYKINARCKSEF-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.85
Rot. Bonds4

About 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid

1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid (PubChem CID 53346503) has the molecular formula C22H15ClFNO2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
PubChem CID53346503
Molecular FormulaC22H15ClFNO2
Molecular Weight379.82 g/mol
Exact Mass379.08
IUPAC Name1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
InChIKeyIOOYKINARCKSEF-UHFFFAOYSA-N
XLogP5.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid (CID 53346503) is 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
The InChIKey is IOOYKINARCKSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27).
What are the key properties of 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid?
1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid has a molecular weight of 379.82 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 53346503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).