N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]thiophene-2-carbohydrazide

• ChemBase ID: 191794
• Molecular Formular: C25H22BrN5O3S
• Molecular Mass: 552.44288
• Monoisotopic Mass: 551.06267259
• SMILES: N1(C(=O)/C(=N\NC(=O)c2sccc2)/c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Brc1ccc2c(c1)/C(=N/NC(=O)c1cccs1)/C(=O)N2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H22BrN5O3S/c26-17-6-7-20-18(10-17)23(27-28-24(33)21-4-2-8-35-21)25(34)31(20)14-29-11-15-9-16(13-29)19-3-1-5-22(32)30(19)12-15/h1-8,10,15-16H,9,11-14H2,(H,28,33)/b27-23-
• InChIKey: DBPKMLVQDCFACE-VYIQYICTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]thiophene-2-carbohydrazide
• IUPAC Traditional name: N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene]thiophene-2-carbohydrazide

Database IDs

• PubChem SID: 164247704
• PubChem CID: 16397730

CALCULATED PROPERTIES

• Acid pKa: 10.315544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7089229
• LogD (pH = 7.4): 2.7555413
• Log P: 2.8164005
• Molar Refractivity: 138.7606 cm^3
• Polarizability: 51.312443 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds