N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225767
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cn(C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-25-13-19(16-5-3-4-6-17(16)22(25)27)21(26)23-10-9-14-12-24-20-8-7-15(28-2)11-18(14)20/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,26)
• InChIKey: RYAMHGHJNGWYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281677
• PubChem CID: 71753540

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.197036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4099252
• LogD (pH = 7.4): 2.4099512
• Log P: 2.4099514
• Molar Refractivity: 107.9679 cm^3
• Polarizability: 41.82584 Å^3
• Polar Surface Area: 74.43 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds