dimethyl(4-{1-methyl-9H-pyrido[3,4-b]indol-4-yl}butyl)amine hydrochloride

• ChemBase ID: 185069
• Molecular Formular: C18H24ClN3
• Molecular Mass: 317.85626
• Monoisotopic Mass: 317.16587546
• SMILES: [nH]1c2c(c3c1cccc3)c(cnc2C)CCCCN(C)C.Cl
• Canonical SMILES: CN(CCCCc1cnc(c2c1c1ccccc1[nH]2)C)C.Cl
• InChI: InChI=1S/C18H23N3.ClH/c1-13-18-17(15-9-4-5-10-16(15)20-18)14(12-19-13)8-6-7-11-21(2)3;/h4-5,9-10,12,20H,6-8,11H2,1-3H3;1H
• InChIKey: ZCZIYZSCQRFQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(4-{1-methyl-9H-pyrido[3,4-b]indol-4-yl}butyl)amine hydrochloride
• IUPAC Traditional name: dimethyl(4-{1-methyl-9H-pyrido[3,4-b]indol-4-yl}butyl)amine hydrochloride

Database IDs

• PubChem SID: 164240979
• PubChem CID: 52993415

CALCULATED PROPERTIES

• Acid pKa: 13.594942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1270806
• LogD (pH = 7.4): 0.7282716
• Log P: 3.1237788
• Molar Refractivity: 88.4065 cm^3
• Polarizability: 36.597614 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds