(2S)-9-(2-chlorophenyl)-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: 208229
• Molecular Formular: C31H27ClN4O2
• Molecular Mass: 523.02468
• Monoisotopic Mass: 522.1822538
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H27ClN4O2/c1-31-29-28(22-10-4-7-13-26(22)34-29)23(21-9-2-5-11-24(21)32)17-36(31)27(37)18-35(30(31)38)15-14-19-16-33-25-12-6-3-8-20(19)25/h2-13,16,23,33-34H,14-15,17-18H2,1H3/t23?,31-/m0/s1
• InChIKey: IUHSGFVYXHEOJX-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-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)-9-(2-chlorophenyl)-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: 164264139
• PubChem CID: 16402144

CALCULATED PROPERTIES

• Acid pKa: 14.878087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.87935
• LogD (pH = 7.4): 4.87935
• Log P: 4.87935
• Molar Refractivity: 148.5707 cm^3
• Polarizability: 59.33633 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds