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

• ChemBase ID: 227375
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-25-12-11-13-15(7-4-8-18(13)25)22-19(26)10-9-17-21(28)23-16-6-3-2-5-14(16)20(27)24-17/h2-8,11-12,17H,9-10H2,1H3,(H,22,26)(H,23,28)(H,24,27)/t17-/m0/s1
• InChIKey: WXMXECQEFMCYRE-KRWDZBQOSA-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-(1-methyl-1H-indol-4-yl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methylindol-4-yl)propanamide

Database IDs

• PubChem SID: 164283285
• PubChem CID: 71754505

CALCULATED PROPERTIES

• Acid pKa: 12.007159
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.608955
• LogD (pH = 7.4): 2.608945
• Log P: 2.6089551
• Molar Refractivity: 107.8818 cm^3
• Polarizability: 40.5897 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds