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

• ChemBase ID: 190714
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCc1c[nH]c3c1cccc3)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C26H26N4O2/c1-26(2)24-19(18-8-4-6-10-21(18)28-24)13-22-25(32)29(15-23(31)30(22)26)12-11-16-14-27-20-9-5-3-7-17(16)20/h3-10,14,22,27-28H,11-13,15H2,1-2H3/t22-/m0/s1
• InChIKey: UWSRKUIOGUFOIB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-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)-6-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-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: 164246624
• PubChem CID: 1745784

CALCULATED PROPERTIES

• Acid pKa: 15.167733
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0409148
• LogD (pH = 7.4): 3.0409148
• Log P: 3.0409148
• Molar Refractivity: 123.543 cm^3
• Polarizability: 49.73789 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds