1,1,3,3-tetramethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 124141
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: c12c([nH]c3c2cccc3)CC(NC1(C)C)(C)C
• Canonical SMILES: CC1(C)Cc2[nH]c3c(c2C(N1)(C)C)cccc3
• InChI: InChI=1S/C15H20N2/c1-14(2)9-12-13(15(3,4)17-14)10-7-5-6-8-11(10)16-12/h5-8,16-17H,9H2,1-4H3
• InChIKey: KTRMOHGEUZMGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetramethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 1,1,3,3-tetramethyl-2H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 1,1,3,3-tetramethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 162218494
• PubChem CID: 354526

CALCULATED PROPERTIES

• Acid pKa: 15.794768
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.4511031
• LogD (pH = 7.4): 0.39778966
• Log P: 2.7558482
• Molar Refractivity: 71.804 cm^3
• Polarizability: 29.25014 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true