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

• ChemBase ID: 202489
• Molecular Formular: C31H28N4O3
• Molecular Mass: 504.57902
• Monoisotopic Mass: 504.21614078
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c[nH]c2c1cccc2)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N4O3/c1-38-27-13-7-4-10-22(27)30-29-23(21-9-3-6-12-25(21)33-29)16-26-31(37)34(18-28(36)35(26)30)15-14-19-17-32-24-11-5-2-8-20(19)24/h2-13,17,26,30,32-33H,14-16,18H2,1H3/t26-,30?/m0/s1
• InChIKey: PWIRWGZAVSMDEC-PKMDPOOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-(2-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-(2-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: 164258399
• PubChem CID: 16400188

CALCULATED PROPERTIES

• Acid pKa: 15.125248
• 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: 58.160152 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds