5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid

C21H12ClF3N2O2 — CID 56678985

IUPAC5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccnc2F)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C21H12ClF3N2O2/c22-12-4-6-17-15(8-12)18(14-2-1-7-26-20(14)25)19(21(28)29)27(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,28,29)
InChIKeyBARCCLQWVCAJHZ-UHFFFAOYSA-N
MW416.79 g/mol
LogP5.52
Rot. Bonds4

About 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid

5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid (PubChem CID 56678985) has the molecular formula C21H12ClF3N2O2 and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid
PubChem CID56678985
Molecular FormulaC21H12ClF3N2O2
Molecular Weight416.79 g/mol
Exact Mass416.05
IUPAC Name5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccnc2F)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C21H12ClF3N2O2/c22-12-4-6-17-15(8-12)18(14-2-1-7-26-20(14)25)19(21(28)29)27(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,28,29)
InChIKeyBARCCLQWVCAJHZ-UHFFFAOYSA-N
XLogP5.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.79
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)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 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid (CID 56678985) is 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid is O=C(O)c1c(-c2cccnc2F)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
The InChIKey is BARCCLQWVCAJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2/c22-12-4-6-17-15(8-12)18(14-2-1-7-26-20(14)25)19(21(28)29)27(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,28,29).
What are the key properties of 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid?
5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid has a molecular weight of 416.79 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridinyl)indole-2-carboxylic acid is sourced from PubChem (CID 56678985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).