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

• ChemBase ID: 620985
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)O)cc3)c(n(c2c1cccc2)CC(=O)N)C
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)c1[nH]c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C19H16N4O3/c1-10-17(12-4-2-3-5-15(12)23(10)9-16(20)24)18-21-13-7-6-11(19(25)26)8-14(13)22-18/h2-8H,9H2,1H3,(H2,20,24)(H,21,22)(H,25,26)
• InChIKey: YRTMIBCJRFSIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9707327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3273754
• LogD (pH = 7.4): -1.1160454
• Log P: 0.83121675
• Molar Refractivity: 106.366 cm^3
• Polarizability: 39.11085 Å^3
• Polar Surface Area: 114.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.08
• LOG S: -5.48
• Polar Surface Area: 114.0 Å^2
• Rotatable Bonds: 4