(8R)-6-[(E)-(1H-indol-3-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197080
• Molecular Formular: C23H19N5O2
• Molecular Mass: 397.42926
• Monoisotopic Mass: 397.15387487
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1c[nH]c3c1cccc3)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2c[nH]c3c2cccc3)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H19N5O2/c29-22-13-28(25-11-14-10-24-18-7-3-1-5-15(14)18)23(30)21-9-17-16-6-2-4-8-19(16)26-20(17)12-27(21)22/h1-8,10-11,21,24,26H,9,12-13H2/b25-11+/t21-/m1/s1
• InChIKey: ZDAFAQQQUKXZRY-ZPBGBCLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-(1H-indol-3-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-[(E)-(1H-indol-3-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164252990
• PubChem CID: 16398906

CALCULATED PROPERTIES

• Acid pKa: 14.7842045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2461631
• LogD (pH = 7.4): 2.2462008
• Log P: 2.2462013
• Molar Refractivity: 113.3208 cm^3
• Polarizability: 44.908752 Å^3
• Polar Surface Area: 84.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds