N-[3-(1H-indol-1-yl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 334154
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C1(=O)NC(C(=O)NCCCn2ccc3c2cccc3)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20-17-8-3-1-7-16(17)14-18(23-20)21(26)22-11-5-12-24-13-10-15-6-2-4-9-19(15)24/h1-4,6-10,13,18H,5,11-12,14H2,(H,22,26)(H,23,25)
• InChIKey: DLYFTQIYFZODCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3782423
• LogD (pH = 7.4): 2.3782425
• Log P: 2.3782425
• Molar Refractivity: 100.8291 cm^3
• Polarizability: 39.492752 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -3.43
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 5