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

C22H13ClF3NO2 — CID 56664904

IUPAC5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C22H13ClF3NO2/c23-13-5-8-19-16(10-13)20(15-3-1-2-4-18(15)26)21(22(28)29)27(19)11-12-9-14(24)6-7-17(12)25/h1-10H,11H2,(H,28,29)
InChIKeyVDVBSNJXJILGQQ-UHFFFAOYSA-N
MW415.80 g/mol
LogP6.13
Rot. Bonds4

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

5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid (PubChem CID 56664904) has the molecular formula C22H13ClF3NO2 and a molecular weight of 415.80 g/mol. Its IUPAC name is 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
PubChem CID56664904
Molecular FormulaC22H13ClF3NO2
Molecular Weight415.80 g/mol
Exact Mass415.06
IUPAC Name5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C22H13ClF3NO2/c23-13-5-8-19-16(10-13)20(15-3-1-2-4-18(15)26)21(22(28)29)27(19)11-12-9-14(24)6-7-17(12)25/h1-10H,11H2,(H,28,29)
InChIKeyVDVBSNJXJILGQQ-UHFFFAOYSA-N
XLogP6.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid (CID 56664904) is 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The InChIKey is VDVBSNJXJILGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3NO2/c23-13-5-8-19-16(10-13)20(15-3-1-2-4-18(15)26)21(22(28)29)27(19)11-12-9-14(24)6-7-17(12)25/h1-10H,11H2,(H,28,29).
What are the key properties of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid has a molecular weight of 415.80 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 56664904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).