3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide

• ChemBase ID: 219501
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(Cc1c[nH]c2c1cccc2)C)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-14(12-15-13-23-18-8-4-2-6-16(15)18)24-20(27)10-11-26-21(28)17-7-3-5-9-19(17)25-22(26)29/h2-9,13-14,23H,10-12H2,1H3,(H,24,27)(H,25,29)
• InChIKey: UBOAFVPWQMTFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide

Database IDs

• PubChem SID: 164275411
• PubChem CID: 16409403

CALCULATED PROPERTIES

• Acid pKa: 11.427234
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.280824
• LogD (pH = 7.4): 3.2807858
• Log P: 3.2808244
• Molar Refractivity: 111.0486 cm^3
• Polarizability: 42.517647 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds