1-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 74069
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: [nH]1c2c(c3c1cccc3)CCNC2CC
• Canonical SMILES: CCC1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3
• InChIKey: FJPPZKPWCBEAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-Ethyl-1,2,3,4-tetrahydro-beta-carboline

Database IDs

• MDL Number: MFCD01566864
• PubChem SID: 162038988
• PubChem CID: 598815

CALCULATED PROPERTIES

• Acid pKa: 16.383121
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5916236
• LogD (pH = 7.4): 0.70513946
• Log P: 2.5293436
• Molar Refractivity: 62.5224 cm^3
• Polarizability: 25.558903 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: Irritant