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

• ChemBase ID: 225224
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O3/c1-30-21-9-4-8-20-18(21)11-14-26(20)15-12-24-22(28)10-5-13-27-16-25-19-7-3-2-6-17(19)23(27)29/h2-4,6-9,11,14,16H,5,10,12-13,15H2,1H3,(H,24,28)
• InChIKey: KIVNSOSPOCJGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281134
• PubChem CID: 56698810

CALCULATED PROPERTIES

• Acid pKa: 15.361403
• 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: 44.55173 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