4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid

C23H14ClF2NO3 — CID 155519864

IUPAC4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2cccc(F)c12
InChIInChI=1S/C23H14ClF2NO3/c1-12-4-2-5-15(24)20(12)22(28)14-11-27(19-7-3-6-16(25)21(14)19)18-9-8-13(23(29)30)10-17(18)26/h2-11H,1H3,(H,29,30)
InChIKeyXVKWFFUOMVWOKQ-UHFFFAOYSA-N
MW425.82 g/mol
LogP5.80
Rot. Bonds4

About 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid

4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid (PubChem CID 155519864) has the molecular formula C23H14ClF2NO3 and a molecular weight of 425.82 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
PubChem CID155519864
Molecular FormulaC23H14ClF2NO3
Molecular Weight425.82 g/mol
Exact Mass425.06
IUPAC Name4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2cccc(F)c12
InChIInChI=1S/C23H14ClF2NO3/c1-12-4-2-5-15(24)20(12)22(28)14-11-27(19-7-3-6-16(25)21(14)19)18-9-8-13(23(29)30)10-17(18)26/h2-11H,1H3,(H,29,30)
InChIKeyXVKWFFUOMVWOKQ-UHFFFAOYSA-N
XLogP5.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid (CID 155519864) is 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2cccc(F)c12.
What is the InChIKey of 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid?
The InChIKey is XVKWFFUOMVWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2NO3/c1-12-4-2-5-15(24)20(12)22(28)14-11-27(19-7-3-6-16(25)21(14)19)18-9-8-13(23(29)30)10-17(18)26/h2-11H,1H3,(H,29,30).
What are the key properties of 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid has a molecular weight of 425.82 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155519864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).