N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226419
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-19-8-4-7-18-16(19)9-11-24(18)12-10-22-21(26)17-13-23-20(25)15-6-3-2-5-14(15)17/h2-9,11,13H,10,12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: GTZCONSOLIXFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282329
• PubChem CID: 71692360

CALCULATED PROPERTIES

• Acid pKa: 11.589032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1985257
• LogD (pH = 7.4): 2.1985128
• Log P: 2.198538
• Molar Refractivity: 102.6893 cm^3
• Polarizability: 39.98753 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds