(5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-5H-indeno[1,2-b]pyridine

• ChemBase ID: 183601
• Molecular Formular: C21H15NO2
• Molecular Mass: 313.3493
• Monoisotopic Mass: 313.11027873
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/c2c(c3c1cccn3)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)/C(=C/c1ccc3c(c1)OCO3)/c1c2nccc1
• InChI: InChI=1S/C21H15NO2/c1-13-4-6-16-17(9-13)18(15-3-2-8-22-21(15)16)10-14-5-7-19-20(11-14)24-12-23-19/h2-11H,12H2,1H3/b18-10+
• InChIKey: GWRLNUQLATUCDS-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-5H-indeno[1,2-b]pyridine
• IUPAC Traditional name: (5Z)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methylindeno[1,2-b]pyridine

Database IDs

• PubChem SID: 164239511
• PubChem CID: 1719397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.716587
• LogD (pH = 7.4): 4.7249894
• Log P: 4.7250977
• Molar Refractivity: 102.4229 cm^3
• Polarizability: 37.118412 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds