1-[3-(2,4-dichlorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 188082
• Molecular Formular: C26H24Cl2N2O3
• Molecular Mass: 483.38636
• Monoisotopic Mass: 482.116398
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(cc(cc1)Cl)Cl)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1Cl)Cl)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C26H24Cl2N2O3/c1-31-18-5-6-22-20(13-18)19-9-10-29-25(26(19)30-22)15-3-7-23(32-2)16(11-15)14-33-24-8-4-17(27)12-21(24)28/h3-8,11-13,25,29-30H,9-10,14H2,1-2H3
• InChIKey: LSJSSUDZFWEASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,4-dichlorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-[3-(2,4-dichlorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164243992
• PubChem CID: 3636151

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1956065
• LogD (pH = 7.4): 4.9180512
• Log P: 5.834035
• Molar Refractivity: 131.4742 cm^3
• Polarizability: 52.24242 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds