2-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 767956
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4)CCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N4O/c1-13-10-11-14(2)20-19(13)15(3)21(26-20)23(28)27-12-6-9-18(27)22-24-16-7-4-5-8-17(16)25-22/h4-5,7-8,10-11,18,26H,6,9,12H2,1-3H3,(H,24,25)
• InChIKey: IJTHFOAFXSMGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.424838
• LogD (pH = 7.4): 4.5303354
• Log P: 4.531917
• Molar Refractivity: 111.1538 cm^3
• Polarizability: 44.27007 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.67
• LOG S: -5.31
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2