3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)propanamide

• ChemBase ID: 224285
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H18N4O3/c25-18(22-13-6-5-12-9-10-21-17(12)11-13)8-7-16-20(27)23-15-4-2-1-3-14(15)19(26)24-16/h1-6,9-11,16,21H,7-8H2,(H,22,25)(H,23,27)(H,24,26)/t16-/m0/s1
• InChIKey: WCKWZHSYASXIFF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)propanamide

Database IDs

• PubChem SID: 164280195
• PubChem CID: 51052264

CALCULATED PROPERTIES

• Acid pKa: 12.024891
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3852787
• LogD (pH = 7.4): 2.3852692
• Log P: 2.385279
• Molar Refractivity: 102.9851 cm^3
• Polarizability: 38.826942 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds