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

• ChemBase ID: 221874
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19(22-10-9-13-12-23-16-7-3-1-5-14(13)16)11-18-21(28)24-17-8-4-2-6-15(17)20(27)25-18/h1-8,12,18,23H,9-11H2,(H,22,26)(H,24,28)(H,25,27)/t18-/m0/s1
• InChIKey: UIEQMAKJXUVAOY-SFHVURJKSA-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-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164277784
• PubChem CID: 29148474

CALCULATED PROPERTIES

• Acid pKa: 12.018049
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0921836
• LogD (pH = 7.4): 2.0921738
• Log P: 2.0921836
• Molar Refractivity: 106.0393 cm^3
• Polarizability: 40.678356 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds