(2S)-4-[2-(1H-indol-3-yl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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: 212792
• Molecular Formular: C35H36N4O4
• Molecular Mass: 576.68474
• Monoisotopic Mass: 576.27365565
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H36N4O4/c1-4-17-43-29-14-13-22(18-30(29)42-3)26-20-39-31(40)21-38(16-15-23-19-36-27-11-7-5-9-24(23)27)34(41)35(39,2)33-32(26)25-10-6-8-12-28(25)37-33/h5-14,18-19,26,36-37H,4,15-17,20-21H2,1-3H3/t26?,35-/m0/s1
• InChIKey: JMAMVVBOIVRENY-KYCPNWFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(1H-indol-3-yl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-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: 164268702
• PubChem CID: 16404663

CALCULATED PROPERTIES

• Acid pKa: 14.878668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8392935
• LogD (pH = 7.4): 4.8392935
• Log P: 4.8392935
• Molar Refractivity: 165.9649 cm^3
• Polarizability: 66.19337 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds