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

• ChemBase ID: 197439
• Molecular Formular: C32H30N4O2
• Molecular Mass: 502.6062
• Monoisotopic Mass: 502.23687622
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCc1c[nH]c3c1cccc3)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(CCc2c[nH]c3c2cccc3)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C32H30N4O2/c37-30-20-35(17-16-22-19-33-26-12-6-4-10-23(22)26)32(38)29-18-25-24-11-5-7-13-27(24)34-31(25)28(36(29)30)15-14-21-8-2-1-3-9-21/h1-13,19,28-29,33-34H,14-18,20H2/t28?,29-/m0/s1
• InChIKey: SJIJOJPYDSTCOO-XIJSCUBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-(2-phenylethyl)-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-phenylethyl)-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: 164253349
• PubChem CID: 16398969

CALCULATED PROPERTIES

• Acid pKa: 15.225972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.861233
• LogD (pH = 7.4): 4.861233
• Log P: 4.861233
• Molar Refractivity: 148.1248 cm^3
• Polarizability: 59.369843 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds