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

• ChemBase ID: 222780
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1nc3ccccc3c(=O)n1C)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-25-19(24-18-6-4-3-5-15(18)21(25)27)20(26)22-10-9-13-12-23-17-8-7-14(28-2)11-16(13)17/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,26)
• InChIKey: ZWOWCWKINJLGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278690
• PubChem CID: 45490467

CALCULATED PROPERTIES

• Acid pKa: 14.363858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3276682
• LogD (pH = 7.4): 2.3276691
• Log P: 2.3276691
• Molar Refractivity: 107.7177 cm^3
• Polarizability: 40.861492 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds