3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid

C28H21N3O4 — CID 90906692

IUPAC3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid
SMILESCN(c1ccc(O)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(-n3ccc4ccccc43)c2)nc1
InChIInChI=1S/C28H21N3O4/c1-30(21-6-9-24(32)10-7-21)22-8-11-25(29-17-22)27(33)19-14-20(28(34)35)16-23(15-19)31-13-12-18-4-2-3-5-26(18)31/h2-17,32H,1H3,(H,34,35)
InChIKeyHKABJLQERQFHBJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.43
Rot. Bonds6

About 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid

3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid (PubChem CID 90906692) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid
PubChem CID90906692
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid
SMILESCN(c1ccc(O)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(-n3ccc4ccccc43)c2)nc1
InChIInChI=1S/C28H21N3O4/c1-30(21-6-9-24(32)10-7-21)22-8-11-25(29-17-22)27(33)19-14-20(28(34)35)16-23(15-19)31-13-12-18-4-2-3-5-26(18)31/h2-17,32H,1H3,(H,34,35)
InChIKeyHKABJLQERQFHBJ-UHFFFAOYSA-N
XLogP5.43
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
CID 91086381
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid
CID 58034072
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[(2-chlorophenyl)carbamoyl]benzoic acid
CID 58034146
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid
CID 58034953
methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
CID 66628309
[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[4-[2-(3-chlorophenyl)pyrrol-1-yl]phenyl]methanone
CID 141274521
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CID 58034964
7-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-3-phenylisochromen-1-one
CID 66629763
5-(4-ethyl-N-methylanilino)pyridine-2-carboxylic acid
CID 113321588
N-(3,5-dimethylphenyl)-5-(N-methylanilino)pyridine-2-carboxamide
CID 109197652
5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
CID 58034909
[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone
CID 141274138

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid?
The IUPAC name of 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid (CID 90906692) is 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid.
What is the SMILES notation for 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid?
The canonical SMILES for 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid is CN(c1ccc(O)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(-n3ccc4ccccc43)c2)nc1.
What is the InChIKey of 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid?
The InChIKey is HKABJLQERQFHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-30(21-6-9-24(32)10-7-21)22-8-11-25(29-17-22)27(33)19-14-20(28(34)35)16-23(15-19)31-13-12-18-4-2-3-5-26(18)31/h2-17,32H,1H3,(H,34,35).
What are the key properties of 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid?
3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid has a molecular weight of 463.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-hydroxy-N-methylanilino)pyridine-2-carbonyl]-5-indol-1-ylbenzoic acid is sourced from PubChem (CID 90906692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).