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

• ChemBase ID: 218934
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O3/c27-20(23-12-11-15-14-24-18-8-3-1-6-16(15)18)10-5-13-26-21(28)17-7-2-4-9-19(17)25-22(26)29/h1-4,6-9,14,24H,5,10-13H2,(H,23,27)(H,25,29)
• InChIKey: XKQZYGITXGILJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274844
• PubChem CID: 4670567

CALCULATED PROPERTIES

• Acid pKa: 11.429107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1529098
• LogD (pH = 7.4): 3.152872
• Log P: 3.1529107
• Molar Refractivity: 111.3848 cm^3
• Polarizability: 42.517677 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds