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

• ChemBase ID: 195813
• Molecular Formular: C31H28N4O3
• Molecular Mass: 504.57902
• Monoisotopic Mass: 504.21614078
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2c[nH]c3c2cccc3)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N4O3/c1-38-21-12-10-19(11-13-21)30-29-24(23-7-3-5-9-26(23)33-29)16-27-31(37)34(18-28(36)35(27)30)15-14-20-17-32-25-8-4-2-6-22(20)25/h2-13,17,27,30,32-33H,14-16,18H2,1H3/t27-,30?/m0/s1
• InChIKey: BENVPLAKPYUJML-CEBUJLNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164251723
• PubChem CID: 16398656

CALCULATED PROPERTIES

• Acid pKa: 15.127205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.970332
• LogD (pH = 7.4): 3.970332
• Log P: 3.970332
• Molar Refractivity: 145.232 cm^3
• Polarizability: 58.159863 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds