ethyl 8-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate

• ChemBase ID: 58991
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: c1(ccc2[nH]c3c(c2c1)CN(CC3)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)N1Cc2c(CC1)[nH]c1c2cc(Br)cc1
• InChI: InChI=1S/C14H15BrN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
• InChIKey: MHGMMWXVHWEKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• IUPAC Traditional name: ethyl 8-bromo-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• Synonyms: Ethyl 8-bromo-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate

Database IDs

• MDL Number: MFCD16618489
• PubChem SID: 162063754
• PubChem CID: 12629892

CALCULATED PROPERTIES

• Acid pKa: 15.422856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7163389
• LogD (pH = 7.4): 2.7163389
• Log P: 2.7163389
• Molar Refractivity: 77.2509 cm^3
• Polarizability: 30.479174 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false