bis(1-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); tris(acetic acid)

• ChemBase ID: 187115
• Molecular Formular: C64H74Cl2N4O10
• Molecular Mass: 1130.19916
• Monoisotopic Mass: 1128.47819995
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(cc(c(c1)C)Cl)C(C)C)cccc3.c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(cc(c(c1)C)Cl)C(C)C)cccc3.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CC(=O)O.CC(=O)O.COc1ccc(cc1COc1cc(C)c(cc1C(C)C)Cl)C1NCCc2c1[nH]c1c2cccc1.COc1ccc(cc1COc1cc(C)c(cc1C(C)C)Cl)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/2C29H31ClN2O2.3C2H4O2/c2*1-17(2)23-15-24(30)18(3)13-27(23)34-16-20-14-19(9-10-26(20)33-4)28-29-22(11-12-31-28)21-7-5-6-8-25(21)32-29;3*1-2(3)4/h2*5-10,13-15,17,28,31-32H,11-12,16H2,1-4H3;3*1H3,(H,3,4)
• InChIKey: WJWTUMQYMZVEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); tris(acetic acid)
• IUPAC Traditional name: bis(1-[3-(4-chloro-2-isopropyl-5-methylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); tris(acetic acid)

Database IDs

• PubChem SID: 164243025
• PubChem CID: 52993502

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5244713
• LogD (pH = 7.4): 6.2495465
• Log P: 7.1460924
• Molar Refractivity: 139.4382 cm^3
• Polarizability: 55.090687 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 1,5 Acetate
• Classification: Derivatives & analogs of Natural Compounds