4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid

C24H14ClF4NO3 — CID 73295936

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2F)c2ccccc2n1C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C24H14ClF4NO3/c1-12-20(14-10-9-13(23(32)33)11-18(14)26)15-5-2-3-8-19(15)30(12)22(31)21-16(24(27,28)29)6-4-7-17(21)25/h2-11H,1H3,(H,32,33)
InChIKeyBIUDEVDBTBYDTN-UHFFFAOYSA-N
MW475.83 g/mol
LogP6.81
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295936) has the molecular formula C24H14ClF4NO3 and a molecular weight of 475.83 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid
PubChem CID73295936
Molecular FormulaC24H14ClF4NO3
Molecular Weight475.83 g/mol
Exact Mass475.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2F)c2ccccc2n1C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C24H14ClF4NO3/c1-12-20(14-10-9-13(23(32)33)11-18(14)26)15-5-2-3-8-19(15)30(12)22(31)21-16(24(27,28)29)6-4-7-17(21)25/h2-11H,1H3,(H,32,33)
InChIKeyBIUDEVDBTBYDTN-UHFFFAOYSA-N
XLogP6.81
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid (CID 73295936) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid is Cc1c(-c2ccc(C(=O)O)cc2F)c2ccccc2n1C(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid?
The InChIKey is BIUDEVDBTBYDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4NO3/c1-12-20(14-10-9-13(23(32)33)11-18(14)26)15-5-2-3-8-19(15)30(12)22(31)21-16(24(27,28)29)6-4-7-17(21)25/h2-11H,1H3,(H,32,33).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid has a molecular weight of 475.83 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-2-methylindol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).