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

• ChemBase ID: 195737
• Molecular Formular: C30H26N4O2
• Molecular Mass: 474.55304
• Monoisotopic Mass: 474.20557609
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1c[nH]c3c1cccc3)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H26N4O2/c35-27-18-33(15-14-20-17-31-24-12-6-4-10-21(20)24)30(36)26-16-23-22-11-5-7-13-25(22)32-28(23)29(34(26)27)19-8-2-1-3-9-19/h1-13,17,26,29,31-32H,14-16,18H2/t26-,29?/m0/s1
• InChIKey: WGFZKAYNSUSATJ-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-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-phenyl-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: 164251647
• PubChem CID: 16398641

CALCULATED PROPERTIES

• Acid pKa: 15.127205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.128003
• LogD (pH = 7.4): 4.128003
• Log P: 4.128003
• Molar Refractivity: 138.7688 cm^3
• Polarizability: 55.67268 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds