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

C23H15ClFNO3 — CID 155561972

IUPAC4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ccccc12
InChIInChI=1S/C23H15ClFNO3/c1-13-5-4-7-17(24)21(13)22(27)16-12-26(19-8-3-2-6-15(16)19)20-10-9-14(23(28)29)11-18(20)25/h2-12H,1H3,(H,28,29)
InChIKeyUGZXXALFNWCUHE-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.66
Rot. Bonds4

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

4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid (PubChem CID 155561972) has the molecular formula C23H15ClFNO3 and a molecular weight of 407.83 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid
PubChem CID155561972
Molecular FormulaC23H15ClFNO3
Molecular Weight407.83 g/mol
Exact Mass407.07
IUPAC Name4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ccccc12
InChIInChI=1S/C23H15ClFNO3/c1-13-5-4-7-17(24)21(13)22(27)16-12-26(19-8-3-2-6-15(16)19)20-10-9-14(23(28)29)11-18(20)25/h2-12H,1H3,(H,28,29)
InChIKeyUGZXXALFNWCUHE-UHFFFAOYSA-N
XLogP5.66
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.66
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)indol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid (CID 155561972) is 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ccccc12.
What is the InChIKey of 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid?
The InChIKey is UGZXXALFNWCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO3/c1-13-5-4-7-17(24)21(13)22(27)16-12-26(19-8-3-2-6-15(16)19)20-10-9-14(23(28)29)11-18(20)25/h2-12H,1H3,(H,28,29).
What are the key properties of 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid has a molecular weight of 407.83 g/mol, XLogP of 5.66, 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)indol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155561972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).