N-(1H-indol-5-yl)-4-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]butanamide

• ChemBase ID: 224797
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: N1(C(=O)c2c(NC1C(C)C)cccc2)CCCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCCN1C(Nc2c(C1=O)cccc2)C(C)C
• InChI: InChI=1S/C23H26N4O2/c1-15(2)22-26-20-7-4-3-6-18(20)23(29)27(22)13-5-8-21(28)25-17-9-10-19-16(14-17)11-12-24-19/h3-4,6-7,9-12,14-15,22,24,26H,5,8,13H2,1-2H3,(H,25,28)
• InChIKey: PZPLYNLQPKTXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-4-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]butanamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-4-(2-isopropyl-4-oxo-1,2-dihydroquinazolin-3-yl)butanamide

Database IDs

• PubChem SID: 164280707
• PubChem CID: 52994389

CALCULATED PROPERTIES

• Acid pKa: 13.739483
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.215025
• LogD (pH = 7.4): 4.2150426
• Log P: 4.215043
• Molar Refractivity: 116.5944 cm^3
• Polarizability: 44.303127 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds