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

• ChemBase ID: 220944
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N5O3/c29-21(10-12-28-15-27-20-8-4-2-6-18(20)23(28)31)26-14-22(30)24-11-9-16-13-25-19-7-3-1-5-17(16)19/h1-8,13,15,25H,9-12,14H2,(H,24,30)(H,26,29)
• InChIKey: YDUUNLWGCQGPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276854
• PubChem CID: 42507047

CALCULATED PROPERTIES

• Acid pKa: 12.788187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.084356
• LogD (pH = 7.4): 1.0867285
• Log P: 1.0867604
• Molar Refractivity: 118.5566 cm^3
• Polarizability: 45.080814 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds