(2S)-4-[2-(1H-indol-3-yl)ethyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 194174
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O3/c1-26-24-19(20-13-17(33-2)7-8-22(20)28-24)10-12-30(26)23(31)15-29(25(26)32)11-9-16-14-27-21-6-4-3-5-18(16)21/h3-8,13-14,27-28H,9-12,15H2,1-2H3/t26-/m0/s1
• InChIKey: CIRIKNPSZIJQQC-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(1H-indol-3-yl)ethyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[2-(1H-indol-3-yl)ethyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164250084
• PubChem CID: 16398254

CALCULATED PROPERTIES

• Acid pKa: 15.273209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6188576
• LogD (pH = 7.4): 2.6188576
• Log P: 2.6188576
• Molar Refractivity: 125.6625 cm^3
• Polarizability: 50.38552 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds