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

• ChemBase ID: 204891
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCC1OCCC1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C18H19N3O2/c1-11-17-14(13-6-2-3-7-15(13)21-17)9-16(20-11)18(22)19-10-12-5-4-8-23-12/h2-3,6-7,9,12,21H,4-5,8,10H2,1H3,(H,19,22)
• InChIKey: FZQJPGUTWILDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260801
• PubChem CID: 5916661

CALCULATED PROPERTIES

• Acid pKa: 12.917966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8832573
• LogD (pH = 7.4): 1.8833369
• Log P: 1.8833392
• Molar Refractivity: 87.7646 cm^3
• Polarizability: 35.945023 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds