(2S)-9-(4-ethylphenyl)-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209253
• Molecular Formular: C33H32N4O2
• Molecular Mass: 516.63278
• Monoisotopic Mass: 516.25252628
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H32N4O2/c1-3-21-12-14-22(15-13-21)26-19-37-29(38)20-36(17-16-23-18-34-27-10-6-4-8-24(23)27)32(39)33(37,2)31-30(26)25-9-5-7-11-28(25)35-31/h4-15,18,26,34-35H,3,16-17,19-20H2,1-2H3/t26?,33-/m0/s1
• InChIKey: HFCQKGAQWDONHV-VKPSHWPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-ethylphenyl)-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164265163
• PubChem CID: 16402683

CALCULATED PROPERTIES

• Acid pKa: 14.878686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.233296
• LogD (pH = 7.4): 5.233296
• Log P: 5.233296
• Molar Refractivity: 153.4081 cm^3
• Polarizability: 61.131653 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds