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

• ChemBase ID: 224347
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H16N4O3/c24-17(21-12-5-6-14-11(9-12)7-8-20-14)10-16-19(26)22-15-4-2-1-3-13(15)18(25)23-16/h1-9,16,20H,10H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: JJFHHCCKISDIJP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280257
• PubChem CID: 51052311

CALCULATED PROPERTIES

• Acid pKa: 12.012038
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0966177
• LogD (pH = 7.4): 2.0966077
• Log P: 2.0966177
• Molar Refractivity: 98.2301 cm^3
• Polarizability: 36.986477 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds