2-[1-(carboxymethyl)-2-methyl-1H-indol-3-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 469306
• Molecular Formular: C19H15N3O4
• Molecular Mass: 349.3401
• Monoisotopic Mass: 349.10625598
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)O)cc3)c(n(c2c1cccc2)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c(C)c(c2c1cccc2)c1[nH]c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C19H15N3O4/c1-10-17(12-4-2-3-5-15(12)22(10)9-16(23)24)18-20-13-7-6-11(19(25)26)8-14(13)21-18/h2-8H,9H2,1H3,(H,20,21)(H,23,24)(H,25,26)
• InChIKey: WMUQUBVKLPCVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carboxymethyl)-2-methyl-1H-indol-3-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[1-(carboxymethyl)-2-methylindol-3-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[1-(carboxymethyl)-2-methyl-1H-indol-3-yl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9479945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.00544895
• LogD (pH = 7.4): -3.1954596
• Log P: 1.4908437
• Molar Refractivity: 104.5438 cm^3
• Polarizability: 38.402008 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.81
• LOG S: -5.72
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4