(2S)-9-(2-ethoxy-3-methoxyphenyl)-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: 212731
• Molecular Formular: C34H34N4O4
• Molecular Mass: 562.65816
• Monoisotopic Mass: 562.25800559
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H34N4O4/c1-4-42-31-23(12-9-15-28(31)41-3)25-19-38-29(39)20-37(17-16-21-18-35-26-13-7-5-10-22(21)26)33(40)34(38,2)32-30(25)24-11-6-8-14-27(24)36-32/h5-15,18,25,35-36H,4,16-17,19-20H2,1-3H3/t25?,34-/m0/s1
• InChIKey: QXURNLDESVYAMN-NCJJPXCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-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-(2-ethoxy-3-methoxyphenyl)-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: 164268641
• PubChem CID: 16404626

CALCULATED PROPERTIES

• Acid pKa: 14.87758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.316771
• LogD (pH = 7.4): 4.316771
• Log P: 4.316771
• Molar Refractivity: 161.4409 cm^3
• Polarizability: 64.34848 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds