1-(3-bromophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205840
• Molecular Formular: C23H20BrN3O2
• Molecular Mass: 450.3278
• Monoisotopic Mass: 449.0738889
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCC1OCCC1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H20BrN3O2/c24-15-6-3-5-14(11-15)21-22-18(17-8-1-2-9-19(17)26-22)12-20(27-21)23(28)25-13-16-7-4-10-29-16/h1-3,5-6,8-9,11-12,16,26H,4,7,10,13H2,(H,25,28)
• InChIKey: DHPYHGFDEFPFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(3-bromophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261750
• PubChem CID: 6156842

CALCULATED PROPERTIES

• Acid pKa: 12.358372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5537963
• LogD (pH = 7.4): 4.553793
• Log P: 4.5537972
• Molar Refractivity: 115.5601 cm^3
• Polarizability: 47.74673 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds