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

• ChemBase ID: 225130
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-14-18(15-6-3-4-7-16(15)22(24)27)21(26)23-11-13-25-12-10-17-19(25)8-5-9-20(17)28-2/h3-10,12,14H,11,13H2,1-2H3,(H,23,26)
• InChIKey: OITPOEQHEDUPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281040
• PubChem CID: 56723698

CALCULATED PROPERTIES

• Acid pKa: 15.204501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4221907
• LogD (pH = 7.4): 2.4222138
• Log P: 2.422214
• Molar Refractivity: 107.586 cm^3
• Polarizability: 41.830708 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds