3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(1H-indol-4-yl)propanamide

• ChemBase ID: 225682
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: C1(=O)NC(C(=O)Nc2c1cccc2)CCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H18N4O3/c25-18(22-15-7-3-6-14-12(15)10-11-21-14)9-8-17-20(27)23-16-5-2-1-4-13(16)19(26)24-17/h1-7,10-11,17,21H,8-9H2,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: VKJIBWZBKWQHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(1H-indol-4-yl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1H-indol-4-yl)propanamide

Database IDs

• PubChem SID: 164281592
• PubChem CID: 71753460

CALCULATED PROPERTIES

• Log P: 2.385279
• Molar Refractivity: 102.9851 cm^3
• Polarizability: 38.82943 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.007333
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3852787
• LogD (pH = 7.4): 2.3852687

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds