8-methyl-2-(propan-2-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 189860
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(C)C
• InChI: InChI=1S/C15H20N2/c1-10(2)17-7-6-15-13(9-17)12-8-11(3)4-5-14(12)16-15/h4-5,8,10,16H,6-7,9H2,1-3H3
• InChIKey: PDKSJTGTYOTJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(propan-2-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-isopropyl-8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164245770
• PubChem CID: 904939

CALCULATED PROPERTIES

• Acid pKa: 16.174717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5052997
• LogD (pH = 7.4): 2.2750986
• Log P: 3.031397
• Molar Refractivity: 73.1933 cm^3
• Polarizability: 29.1671 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds