1,4-dimethyl-1H-pyrido[2,3-b]indole

• ChemBase ID: 182516
• Molecular Formular: C13H12N2
• Molecular Mass: 196.24778
• Monoisotopic Mass: 196.10004839
• SMILES: c12nc3c(c1c(ccn2C)C)cccc3
• Canonical SMILES: Cn1ccc(c2c1nc1c2cccc1)C
• InChI: InChI=1S/C13H12N2/c1-9-7-8-15(2)13-12(9)10-5-3-4-6-11(10)14-13/h3-8H,1-2H3
• InChIKey: VFDMMMDUXUPPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-pyrido[2,3-b]indole
• IUPAC Traditional name: 1,4-dimethylpyrido[2,3-b]indole

Database IDs

• PubChem SID: 164238426
• PubChem CID: 187958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.334199
• LogD (pH = 7.4): 3.3342216
• Log P: 3.334222
• Molar Refractivity: 60.9563 cm^3
• Polarizability: 25.135748 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds