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

• ChemBase ID: 198252
• Molecular Formular: C33H32N4O2
• Molecular Mass: 516.63278
• Monoisotopic Mass: 516.25252628
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2c[nH]c3c2cccc3)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C33H32N4O2/c1-20(2)21-11-13-22(14-12-21)32-31-26(25-8-4-6-10-28(25)35-31)17-29-33(39)36(19-30(38)37(29)32)16-15-23-18-34-27-9-5-3-7-24(23)27/h3-14,18,20,29,32,34-35H,15-17,19H2,1-2H3/t29-,32?/m0/s1
• InChIKey: AKANMPOSHVHQNW-QGFKTNLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-[4-(propan-2-yl)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-(4-isopropylphenyl)-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: 164254162
• PubChem CID: 16399137

CALCULATED PROPERTIES

• Acid pKa: 15.127205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3730125
• LogD (pH = 7.4): 5.3730125
• Log P: 5.3730125
• Molar Refractivity: 152.9596 cm^3
• Polarizability: 61.12997 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds