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

• ChemBase ID: 224822
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: C1(=O)NC(C(=O)Nc2c1cccc2)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H18N4O3/c1-24-10-9-12-14(7-4-8-17(12)24)21-18(25)11-16-20(27)22-15-6-3-2-5-13(15)19(26)23-16/h2-10,16H,11H2,1H3,(H,21,25)(H,22,27)(H,23,26)
• InChIKey: YZRKLBQXQUIENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280732
• PubChem CID: 52994396

CALCULATED PROPERTIES

• Acid pKa: 11.989295
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3202937
• LogD (pH = 7.4): 2.3202832
• Log P: 2.320294
• Molar Refractivity: 103.1268 cm^3
• Polarizability: 38.749054 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds