3-{[2-(1H-indol-3-ylmethylidene)hydrazin-1-ylidene]methyl}-1H-indole

• ChemBase ID: 108739
• Molecular Formular: C18H14N4
• Molecular Mass: 286.33056
• Monoisotopic Mass: 286.12184647
• SMILES: [nH]1cc(/C=N/N=C/c2c[nH]c3c2cccc3)c2c1cccc2
• Canonical SMILES: N(=C\c1c[nH]c2c1cccc2)/N=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N4/c1-3-7-17-15(5-1)13(9-19-17)11-21-22-12-14-10-20-18-8-4-2-6-16(14)18/h1-12,19-20H
• InChIKey: OUAMYDYQMNKPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-indol-3-ylmethylidene)hydrazin-1-ylidene]methyl}-1H-indole
• IUPAC Traditional name: 3-{[2-(1H-indol-3-ylmethylidene)hydrazin-1-ylidene]methyl}-1H-indole
• Synonyms: INDOLE-3-ALDEHYDE AZINE

Database IDs

• PubChem SID: 162106216
• PubChem CID: 25021792

CALCULATED PROPERTIES

• Acid pKa: 14.473302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6377823
• LogD (pH = 7.4): 3.6377823
• Log P: 3.6377823
• Molar Refractivity: 89.9712 cm^3
• Polarizability: 35.60224 Å^3
• Polar Surface Area: 56.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208558

MP Biomedicals Rare Chemical collection