2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid

C27H21N3O4 — CID 155235631

IUPAC2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(-c3cccc4[nH]ccc34)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C27H21N3O4/c1-2-34-27(33)21-15-29-23-11-10-16(17-7-5-9-22-18(17)12-13-28-22)14-20(23)25(21)30-24-8-4-3-6-19(24)26(31)32/h3-15,28H,2H2,1H3,(H,29,30)(H,31,32)
InChIKeyDAZRZKZRXIBYJE-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.00
Rot. Bonds6

About 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid

2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid (PubChem CID 155235631) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid
PubChem CID155235631
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(-c3cccc4[nH]ccc34)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C27H21N3O4/c1-2-34-27(33)21-15-29-23-11-10-16(17-7-5-9-22-18(17)12-13-28-22)14-20(23)25(21)30-24-8-4-3-6-19(24)26(31)32/h3-15,28H,2H2,1H3,(H,29,30)(H,31,32)
InChIKeyDAZRZKZRXIBYJE-UHFFFAOYSA-N
XLogP6.00
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane
CID 167565447
4-(2-carboxyanilino)-6-(1H-indol-5-yloxy)quinoline-3-carboxylic acid
CID 155245846
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
CID 1187581
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 5-(1H-indol-4-yl)pyridine-3-carboxylate
CID 10491979
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
3-O-ethyl 6-O-propan-2-yl 4-(2,3-dimethylanilino)quinoline-3,6-dicarboxylate
CID 17016475
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
ethyl 4-(2,6-dimethylanilino)-6-(dimethylcarbamoyl)quinoline-3-carboxylate
CID 25020285
ethyl 6-ethoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carboxylate
CID 22333887
2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
CID 167595416

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid (CID 155235631) is 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid is CCOC(=O)c1cnc2ccc(-c3cccc4[nH]ccc34)cc2c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is DAZRZKZRXIBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-2-34-27(33)21-15-29-23-11-10-16(17-7-5-9-22-18(17)12-13-28-22)14-20(23)25(21)30-24-8-4-3-6-19(24)26(31)32/h3-15,28H,2H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid?
2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 451.48 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 155235631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).