5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid

C30H22ClN3O3 — CID 58034953

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3cccc3-c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C30H22ClN3O3/c1-33(23-12-10-22(31)11-13-23)24-14-15-26(32-19-24)29(35)21-9-16-28(25(18-21)30(36)37)34-17-5-8-27(34)20-6-3-2-4-7-20/h2-19H,1H3,(H,36,37)
InChIKeyDLHVGLQWLNGVKT-UHFFFAOYSA-N
MW507.98 g/mol
LogP6.89
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid (PubChem CID 58034953) has the molecular formula C30H22ClN3O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid
PubChem CID58034953
Molecular FormulaC30H22ClN3O3
Molecular Weight507.98 g/mol
Exact Mass507.13
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3cccc3-c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C30H22ClN3O3/c1-33(23-12-10-22(31)11-13-23)24-14-15-26(32-19-24)29(35)21-9-16-28(25(18-21)30(36)37)34-17-5-8-27(34)20-6-3-2-4-7-20/h2-19H,1H3,(H,36,37)
InChIKeyDLHVGLQWLNGVKT-UHFFFAOYSA-N
XLogP6.89
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid (CID 58034953) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(-n3cccc3-c3ccccc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid?
The InChIKey is DLHVGLQWLNGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O3/c1-33(23-12-10-22(31)11-13-23)24-14-15-26(32-19-24)29(35)21-9-16-28(25(18-21)30(36)37)34-17-5-8-27(34)20-6-3-2-4-7-20/h2-19H,1H3,(H,36,37).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid has a molecular weight of 507.98 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 58034953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).