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

• ChemBase ID: 226423
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C[C@H]1NC(=O)c3c(NC1=O)cccc3)c[nH]2
• InChI: InChI=1S/C22H22N4O4/c1-30-14-6-7-17-16(10-14)13(12-24-17)8-9-23-20(27)11-19-22(29)25-18-5-3-2-4-15(18)21(28)26-19/h2-7,10,12,19,24H,8-9,11H2,1H3,(H,23,27)(H,25,29)(H,26,28)/t19-/m1/s1
• InChIKey: CPEBLEHHPKPKOE-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282333
• PubChem CID: 71692364

CALCULATED PROPERTIES

• Acid pKa: 12.01801
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.9345123
• LogD (pH = 7.4): 1.9345025
• Log P: 1.9345124
• Molar Refractivity: 112.5025 cm^3
• Polarizability: 43.20105 Å^3
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds