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

C21H14ClFN2O2 — CID 56668336

IUPAC5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1cccnc1
InChIInChI=1S/C21H14ClFN2O2/c22-14-7-8-18-16(10-14)19(15-5-1-2-6-17(15)23)20(21(26)27)25(18)12-13-4-3-9-24-11-13/h1-11H,12H2,(H,26,27)
InChIKeyPZUVOKPDRBFFMZ-UHFFFAOYSA-N
MW380.81 g/mol
LogP5.24
Rot. Bonds4

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

5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (PubChem CID 56668336) has the molecular formula C21H14ClFN2O2 and a molecular weight of 380.81 g/mol. Its IUPAC name is 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
PubChem CID56668336
Molecular FormulaC21H14ClFN2O2
Molecular Weight380.81 g/mol
Exact Mass380.07
IUPAC Name5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1cccnc1
InChIInChI=1S/C21H14ClFN2O2/c22-14-7-8-18-16(10-14)19(15-5-1-2-6-17(15)23)20(21(26)27)25(18)12-13-4-3-9-24-11-13/h1-11H,12H2,(H,26,27)
InChIKeyPZUVOKPDRBFFMZ-UHFFFAOYSA-N
XLogP5.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.81
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (CID 56668336) is 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1cccnc1.
What is the InChIKey of 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The InChIKey is PZUVOKPDRBFFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2/c22-14-7-8-18-16(10-14)19(15-5-1-2-6-17(15)23)20(21(26)27)25(18)12-13-4-3-9-24-11-13/h1-11H,12H2,(H,26,27).
What are the key properties of 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid has a molecular weight of 380.81 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56668336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).