6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate

C₁₂₁H₁₀₉Br₂Cl₆F₃N₁₀O₁₃ — CID 158617114

About 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate

6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate (PubChem CID 158617114) has the molecular formula C₁₂₁H₁₀₉Br₂Cl₆F₃N₁₀O₁₃ and a molecular weight of 2340.78 g/mol. Its IUPAC name is 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate.

Molecular Properties

• Compound Name: 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate
• PubChem CID: 158617114
• Molecular Formula: C₁₂₁H₁₀₉Br₂Cl₆F₃N₁₀O₁₃
• Molecular Weight: 2340.78 g/mol
• Exact Mass: 2334.46
• IUPAC Name: 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2CCC2OCCCO2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCC2c3cc(Br)ccc3NC2C1c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCO)cc1
• InChI: InChI=1S/C27H24BrClN2O2.C26H22Cl2N2O4.C25H19BrClF3N2O2.C24H27ClN2O3.C19H17ClN2O2/c1-16(2)17-3-5-18(6-4-17)26-25-22(23-15-19(28)7-12-24(23)30-25)13-14-31(26)27(32)33-21-10-8-20(29)9-11-21;27-17-3-8-20(9-4-17)34-26(32)30-12-11-21-22-15-18(28)5-10-23(22)29-24(21)25(30)16-1-6-19(7-2-16)33-14-13-31;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-28-18-6-3-16(4-7-18)24-23-19(20-15-17(25)5-8-21(20)26-23)9-11-27(24)12-10-22-29-13-2-14-30-22;1-24-19(23)12-4-2-11(3-5-12)17-18-14(8-9-21-17)15-10-13(20)6-7-16(15)22-18/h3-12,15-16,26,30H,13-14H2,1-2H3;1-10,15,25,29,31H,11-14H2;1-10,13,19,22-23,31H,11-12H2;3-8,15,22,24,26H,2,9-14H2,1H3;2-7,10,17,21-22H,8-9H2,1H3
• InChIKey: HXNJJYXYYVQGCH-UHFFFAOYSA-N
• XLogP: 30.26
• TPSA: 262.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.78
LogP ≤ 5	30.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate?

The IUPAC name of 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate (CID 158617114) is 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate.

What is the SMILES notation for 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate?

The canonical SMILES for 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate is CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2CCC2OCCCO2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCC2c3cc(Br)ccc3NC2C1c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCO)cc1.

What is the InChIKey of 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate?

The InChIKey is HXNJJYXYYVQGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN2O2.C26H22Cl2N2O4.C25H19BrClF3N2O2.C24H27ClN2O3.C19H17ClN2O2/c1-16(2)17-3-5-18(6-4-17)26-25-22(23-15-19(28)7-12-24(23)30-25)13-14-31(26)27(32)33-21-10-8-20(29)9-11-21;27-17-3-8-20(9-4-17)34-26(32)30-12-11-21-22-15-18(28)5-10-23(22)29-24(21)25(30)16-1-6-19(7-2-16)33-14-13-31;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-28-18-6-3-16(4-7-18)24-23-19(20-15-17(25)5-8-21(20)26-23)9-11-27(24)12-10-22-29-13-2-14-30-22;1-24-19(23)12-4-2-11(3-5-12)17-18-14(8-9-21-17)15-10-13(20)6-7-16(15)22-18/h3-12,15-16,26,30H,13-14H2,1-2H3;1-10,15,25,29,31H,11-14H2;1-10,13,19,22-23,31H,11-12H2;3-8,15,22,24,26H,2,9-14H2,1H3;2-7,10,17,21-22H,8-9H2,1H3.

What are the key properties of 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate?

6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate has a molecular weight of 2340.78 g/mol, XLogP of 30.26, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[2-(1,3-dioxan-2-yl)ethyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzoate is sourced from PubChem (CID 158617114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158617114 — identifiers, structure, computed properties (public domain)

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