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

• ChemBase ID: 205645
• Molecular Formular: C21H17Cl2N3O
• Molecular Mass: 398.28518
• Monoisotopic Mass: 397.07486754
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H17Cl2N3O/c1-12-20-16(15-4-2-3-5-18(15)26-20)11-19(25-12)21(27)24-9-8-13-6-7-14(22)10-17(13)23/h2-7,10-11,26H,8-9H2,1H3,(H,24,27)
• InChIKey: QFRZTJJTGBBVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261555
• PubChem CID: 5576004

CALCULATED PROPERTIES

• Acid pKa: 12.919507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.685891
• LogD (pH = 7.4): 4.6859717
• Log P: 4.6859736
• Molar Refractivity: 108.4871 cm^3
• Polarizability: 43.758636 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds