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

• ChemBase ID: 306616
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: [nH]1c2c(c3c1c(Cl)ccc3)CNCC2
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CNCC1
• InChI: InChI=1S/C11H11ClN2/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9/h1-3,13-14H,4-6H2
• InChIKey: OJMGBOSUTDWVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• CAS Number: 439215-13-1
• MDL Number: MFCD02930347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1987288
• LogD (pH = 7.4): -0.060877692
• Log P: 1.9655895
• Molar Refractivity: 58.4948 cm^3
• Polarizability: 23.666973 Å^3
• Polar Surface Area: 27.82 Å^2