(3S)-3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 228109
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C[C@@H]1NC(=O)c3c(NC1=O)cccc3)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-31-13-6-7-18-15(10-13)16-12-27(9-8-19(16)24-18)21(28)11-20-23(30)25-17-5-3-2-4-14(17)22(29)26-20/h2-7,10,20,24H,8-9,11-12H2,1H3,(H,25,30)(H,26,29)/t20-/m0/s1
• InChIKey: GASIBMLQNSGAFQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164284019
• PubChem CID: 71755226

CALCULATED PROPERTIES

• Acid pKa: 12.018163
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6007153
• LogD (pH = 7.4): 1.6007055
• Log P: 1.6007154
• Molar Refractivity: 115.9417 cm^3
• Polarizability: 44.312195 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds