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

• ChemBase ID: 226413
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C23H24N4O4/c1-14-23(30)27(20-6-4-3-5-17(20)22(29)26-14)13-21(28)24-10-9-15-12-25-19-8-7-16(31-2)11-18(15)19/h3-8,11-12,14,25H,9-10,13H2,1-2H3,(H,24,28)(H,26,29)/t14-/m0/s1
• InChIKey: QTZOSZSVVVRGQN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282323
• PubChem CID: 71692354

CALCULATED PROPERTIES

• Log P: 1.2683737
• Molar Refractivity: 115.6676 cm^3
• Polarizability: 45.039433 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.355234
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2683736
• LogD (pH = 7.4): 1.2683736

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds