(2S)-4-[2-(1H-indol-3-yl)ethyl]-9-(2-methoxyphenyl)-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: 210676
• Molecular Formular: C32H30N4O3
• Molecular Mass: 518.6056
• Monoisotopic Mass: 518.23179084
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N4O3/c1-32-30-29(23-11-4-7-13-26(23)34-30)24(22-10-5-8-14-27(22)39-2)18-36(32)28(37)19-35(31(32)38)16-15-20-17-33-25-12-6-3-9-21(20)25/h3-14,17,24,33-34H,15-16,18-19H2,1-2H3/t24?,32-/m0/s1
• InChIKey: NUBPAEQEOKZQLB-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(1H-indol-3-yl)ethyl]-9-(2-methoxyphenyl)-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]-9-(2-methoxyphenyl)-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: 164266586
• PubChem CID: 16403431

CALCULATED PROPERTIES

• Acid pKa: 14.877598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1176343
• LogD (pH = 7.4): 4.1176343
• Log P: 4.1176343
• Molar Refractivity: 150.2291 cm^3
• Polarizability: 60.006615 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