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

• ChemBase ID: 222244
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c27-20(23-12-11-14-13-24-17-7-3-1-5-15(14)17)10-9-19-22(29)25-18-8-4-2-6-16(18)21(28)26-19/h1-8,13,19,24H,9-12H2,(H,23,27)(H,25,29)(H,26,28)/t19-/m0/s1
• InChIKey: OMFFFKJJBZYMLG-IBGZPJMESA-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-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164278154
• PubChem CID: 39377843

CALCULATED PROPERTIES

• Acid pKa: 12.032017
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3808444
• LogD (pH = 7.4): 2.3808353
• Log P: 2.3808448
• Molar Refractivity: 110.7943 cm^3
• Polarizability: 42.519703 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds