N'1-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 482178
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C1(CC1)(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1)C(=O)N
• Canonical SMILES: Cc1cc(CNC(=O)C2(CC2)C(=O)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-13-10-16(12-24-21(27)22(8-9-22)20(23)26)19-17(11-13)14(2)18(25-19)15-6-4-3-5-7-15/h3-7,10-11,25H,8-9,12H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: CUABSODCGHUOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384965
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.3312526
• LogD (pH = 7.4): 3.3312526
• Log P: 3.3312526
• Molar Refractivity: 105.5974 cm^3
• Polarizability: 42.779396 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.01
• LOG S: -4.92
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 5