(3Z)-3-(1H-indol-4-ylmethylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223491
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: C\1(=C/c2c3c([nH]cc3)ccc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1cccc3c1cc[nH]3)cccc2
• InChI: InChI=1S/C17H12N2O/c20-17-14(13-5-1-2-6-16(13)19-17)10-11-4-3-7-15-12(11)8-9-18-15/h1-10,18H,(H,19,20)/b14-10-
• InChIKey: VNYHSSAEVGASDF-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(1H-indol-4-ylmethylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(1H-indol-4-ylmethylidene)-1H-indol-2-one

Database IDs

• PubChem SID: 164279401
• PubChem CID: 49652266

CALCULATED PROPERTIES

• Acid pKa: 11.312006
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3639915
• LogD (pH = 7.4): 3.3639417
• Log P: 3.3639922
• Molar Refractivity: 80.8178 cm^3
• Polarizability: 31.083467 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds