N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 226219
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O3/c1-30-18-8-9-21-17(15-18)10-13-26(21)14-11-24-22(28)7-4-12-27-16-25-20-6-3-2-5-19(20)23(27)29/h2-3,5-6,8-10,13,15-16H,4,7,11-12,14H2,1H3,(H,24,28)
• InChIKey: KMJDNJNFKBSYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[2-(5-methoxyindol-1-yl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide

Database IDs

• PubChem SID: 164282129
• PubChem CID: 71692183

CALCULATED PROPERTIES

• Acid pKa: 15.337582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3332372
• LogD (pH = 7.4): 2.3352702
• Log P: 2.3352962
• Molar Refractivity: 116.5894 cm^3
• Polarizability: 44.547844 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds