N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 219736
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-11-9-15-13-23-18-7-3-1-5-16(15)18)10-12-25-14-24-19-8-4-2-6-17(19)21(25)27/h1-8,13-14,23H,9-12H2,(H,22,26)
• InChIKey: KLNAJGJUWUQFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide

Database IDs

• PubChem SID: 164275646
• PubChem CID: 16409629

CALCULATED PROPERTIES

• Acid pKa: 15.406398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.189639
• LogD (pH = 7.4): 2.1920133
• Log P: 2.1920438
• Molar Refractivity: 105.7531 cm^3
• Polarizability: 40.193005 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds