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

• ChemBase ID: 225095
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-11-14-24-12-9-16-5-1-4-8-19(16)24)10-13-25-15-23-18-7-3-2-6-17(18)21(25)27/h1-9,12,15H,10-11,13-14H2,(H,22,26)
• InChIKey: YOWRWMNQPYQEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281005
• PubChem CID: 56723671

CALCULATED PROPERTIES

• Acid pKa: 15.450054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2019017
• LogD (pH = 7.4): 2.2042758
• Log P: 2.2043064
• Molar Refractivity: 105.3712 cm^3
• Polarizability: 40.19397 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds