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

C23H16ClNO3 — CID 121480642

IUPAC4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C23H16ClNO3/c1-14-5-4-7-19(24)21(14)22(26)18-13-25(20-8-3-2-6-17(18)20)16-11-9-15(10-12-16)23(27)28/h2-13H,1H3,(H,27,28)
InChIKeyFEUCSULPDIVIMX-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.52
Rot. Bonds4

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

4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid (PubChem CID 121480642) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid
PubChem CID121480642
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C23H16ClNO3/c1-14-5-4-7-19(24)21(14)22(26)18-13-25(20-8-3-2-6-17(18)20)16-11-9-15(10-12-16)23(27)28/h2-13H,1H3,(H,27,28)
InChIKeyFEUCSULPDIVIMX-UHFFFAOYSA-N
XLogP5.52
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.52
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]benzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid (CID 121480642) is 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid?
The InChIKey is FEUCSULPDIVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c1-14-5-4-7-19(24)21(14)22(26)18-13-25(20-8-3-2-6-17(18)20)16-11-9-15(10-12-16)23(27)28/h2-13H,1H3,(H,27,28).
What are the key properties of 4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid?
4-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]benzoic acid has a molecular weight of 389.84 g/mol, XLogP of 5.52, 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]benzoic acid is sourced from PubChem (CID 121480642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).