(8S)-2-(2-ethoxyphenyl)-6-[2-(1H-indol-3-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 203784
• Molecular Formular: C32H30N4O3
• Molecular Mass: 518.6056
• Monoisotopic Mass: 518.23179084
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c[nH]c2c1cccc2)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N4O3/c1-2-39-28-14-8-5-11-23(28)31-30-24(22-10-4-7-13-26(22)34-30)17-27-32(38)35(19-29(37)36(27)31)16-15-20-18-33-25-12-6-3-9-21(20)25/h3-14,18,27,31,33-34H,2,15-17,19H2,1H3/t27-,31?/m0/s1
• InChIKey: WQLAMORNKLPGTD-LMUZMDBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-[2-(1H-indol-3-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2-ethoxyphenyl)-6-[2-(1H-indol-3-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164259694
• PubChem CID: 16400932

CALCULATED PROPERTIES

• Acid pKa: 15.125248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.32714
• LogD (pH = 7.4): 4.32714
• Log P: 4.32714
• Molar Refractivity: 149.9806 cm^3
• Polarizability: 60.005737 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds