1-methyl-2-[1-(1-methyl-1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 838450
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(C(=O)N2C(c3nc4c(n3C)cccc4)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-24-14-16(15-8-3-5-10-18(15)24)22(27)26-13-7-12-20(26)21-23-17-9-4-6-11-19(17)25(21)2/h3-6,8-11,14,20H,7,12-13H2,1-2H3
• InChIKey: AJKVGHDGKDBORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4391818
• LogD (pH = 7.4): 3.5178936
• Log P: 3.5190039
• Molar Refractivity: 105.9461 cm^3
• Polarizability: 42.4976 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -5.09
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 2