(2S)-4-[2-(1H-indol-3-yl)ethyl]-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: 190963
• Molecular Formular: C25H24N4O2
• Molecular Mass: 412.48366
• Monoisotopic Mass: 412.18992603
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C1CN(CCc2c[nH]c3c2cccc3)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H24N4O2/c1-25-23-19(18-7-3-5-9-21(18)27-23)11-13-29(25)22(30)15-28(24(25)31)12-10-16-14-26-20-8-4-2-6-17(16)20/h2-9,14,26-27H,10-13,15H2,1H3/t25-/m0/s1
• InChIKey: QEQKVPZEYRDXOW-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(1H-indol-3-yl)ethyl]-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]-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: 164246873
• PubChem CID: 6570119

CALCULATED PROPERTIES

• Acid pKa: 14.975778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7765288
• LogD (pH = 7.4): 2.7765288
• Log P: 2.7765288
• Molar Refractivity: 119.1993 cm^3
• Polarizability: 47.891037 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds