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

• ChemBase ID: 220789
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H25N5O3/c1-16(29-15-28-21-9-5-3-7-19(21)24(29)32)23(31)26-13-11-22(30)25-12-10-17-14-27-20-8-4-2-6-18(17)20/h2-9,14-16,27H,10-13H2,1H3,(H,25,30)(H,26,31)
• InChIKey: HHXHPOLEBHJKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276699
• PubChem CID: 42648667

CALCULATED PROPERTIES

• Acid pKa: 14.90628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6543813
• LogD (pH = 7.4): 1.6555103
• Log P: 1.6555247
• Molar Refractivity: 123.0505 cm^3
• Polarizability: 46.921764 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