N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 343957
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H25N3O/c1-25-15-19-5-3-2-4-17(19)13-22(25)23(27)26(20-7-8-20)14-16-6-9-21-18(12-16)10-11-24-21/h2-6,9-12,20,22,24H,7-8,13-15H2,1H3
• InChIKey: ZMWYKBBVGQGUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8535117
• LogD (pH = 7.4): 3.353853
• Log P: 3.57368
• Molar Refractivity: 108.2661 cm^3
• Polarizability: 43.03151 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.42
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4