(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate

C106H86Cl5FN8O17 — CID 159135099

About (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate

(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate (PubChem CID 159135099) has the molecular formula C106H86Cl5FN8O17 and a molecular weight of 1940.16 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate
• PubChem CID: 159135099
• Molecular Formula: C106H86Cl5FN8O17
• Molecular Weight: 1940.16 g/mol
• Exact Mass: 1936.45
• IUPAC Name: (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C(=O)Oc2ccc(C)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C(=O)Oc2ccc(F)cc2)cc1.COc1ccc(OC(=O)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H23ClN2O5.C27H23ClN2O4.C26H20Cl2N2O4.C26H20ClFN2O4/c1-33-18-6-3-16(4-7-18)25-24-21(22-15-17(28)5-12-23(22)29-24)13-14-30(25)26(31)27(32)35-20-10-8-19(34-2)9-11-20;1-16-3-8-20(9-4-16)34-27(32)26(31)30-14-13-21-22-15-18(28)7-12-23(22)29-24(21)25(30)17-5-10-19(33-2)11-6-17;1-33-18-7-2-15(3-8-18)24-23-20(21-14-17(28)6-11-22(21)29-23)12-13-30(24)25(31)26(32)34-19-9-4-16(27)5-10-19;1-33-18-7-2-15(3-8-18)24-23-20(21-14-16(27)4-11-22(21)29-23)12-13-30(24)25(31)26(32)34-19-9-5-17(28)6-10-19/h3-12,15,25,29H,13-14H2,1-2H3;3-12,15,25,29H,13-14H2,1-2H3;2*2-11,14,24,29H,12-13H2,1H3
• InChIKey: KHJTYFIGMPUZKO-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 295.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.16
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate?

The IUPAC name of (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate (CID 159135099) is (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate.

What is the SMILES notation for (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate?

The canonical SMILES for (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C(=O)Oc2ccc(C)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C(=O)Oc2ccc(F)cc2)cc1.COc1ccc(OC(=O)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OC)cc2)cc1.

What is the InChIKey of (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate?

The InChIKey is KHJTYFIGMPUZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5.C27H23ClN2O4.C26H20Cl2N2O4.C26H20ClFN2O4/c1-33-18-6-3-16(4-7-18)25-24-21(22-15-17(28)5-12-23(22)29-24)13-14-30(25)26(31)27(32)35-20-10-8-19(34-2)9-11-20;1-16-3-8-20(9-4-16)34-27(32)26(31)30-14-13-21-22-15-18(28)7-12-23(22)29-24(21)25(30)17-5-10-19(33-2)11-6-17;1-33-18-7-2-15(3-8-18)24-23-20(21-14-17(28)6-11-22(21)29-23)12-13-30(24)25(31)26(32)34-19-9-4-16(27)5-10-19;1-33-18-7-2-15(3-8-18)24-23-20(21-14-16(27)4-11-22(21)29-23)12-13-30(24)25(31)26(32)34-19-9-5-17(28)6-10-19/h3-12,15,25,29H,13-14H2,1-2H3;3-12,15,25,29H,13-14H2,1-2H3;2*2-11,14,24,29H,12-13H2,1H3.

What are the key properties of (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate?

(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate has a molecular weight of 1940.16 g/mol, XLogP of 20.75, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate is sourced from PubChem (CID 159135099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).