1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 306577
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c12[nH]c3c(c1CCNC2C(C)C)cccc3
• Canonical SMILES: CC(C1NCCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C14H18N2/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15-16H,7-8H2,1-2H3
• InChIKey: ANFOWSMYMVVVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-isopropyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline

Database IDs

• CAS Number: 6650-04-0
• MDL Number: MFCD01476032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.25749218
• LogD (pH = 7.4): 0.93447375
• Log P: 2.8943164
• Molar Refractivity: 66.994 cm^3
• Polarizability: 27.405653 Å^3
• Polar Surface Area: 27.82 Å^2