N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase ID: 219690
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)c2c(nc(c1)C)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(C)nc3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-14-11-19(17-5-3-4-6-21(17)25-14)22(26)23-10-9-15-13-24-20-8-7-16(27-2)12-18(15)20/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,26)
• InChIKey: NPMPIYVEKKJSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinoline-4-carboxamide

Database IDs

• PubChem SID: 164275600
• PubChem CID: 16409581

CALCULATED PROPERTIES

• Acid pKa: 15.0768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2864985
• LogD (pH = 7.4): 3.2907574
• Log P: 3.290812
• Molar Refractivity: 105.4632 cm^3
• Polarizability: 42.600403 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds