6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C117H99Cl8F5N12O12 — CID 161260668

About 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161260668) has the molecular formula C117H99Cl8F5N12O12 and a molecular weight of 2243.76 g/mol. Its IUPAC name is 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161260668
• Molecular Formula: C117H99Cl8F5N12O12
• Molecular Weight: 2243.76 g/mol
• Exact Mass: 2238.49
• IUPAC Name: 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(=O)c2ccccc2o1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(O)cc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.Clc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(Cl)c1.Fc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1F
• InChI: InChI=1S/C23H19ClN2O4.C20H16ClF3N2O2.2C20H19ClN2O3.C17H13Cl3N2.C17H13ClF2N2/c1-2-29-23(28)26-10-9-14-16-11-13(24)7-8-17(16)25-21(14)22(26)20-12-18(27)15-5-3-4-6-19(15)30-20;1-28-19(27)26-8-7-14-15-10-13(21)5-6-16(15)25-17(14)18(26)11-3-2-4-12(9-11)20(22,23)24;1-25-14-5-3-4-12(10-14)19-18-15(8-9-23(19)20(24)26-2)16-11-13(21)6-7-17(16)22-18;1-2-26-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(24)7-4-12;18-9-2-4-15-13(7-9)11-5-6-21-16(17(11)22-15)12-3-1-10(19)8-14(12)20;18-9-4-5-14-12(8-9)10-6-7-21-16(17(10)22-14)11-2-1-3-13(19)15(11)20/h3-8,11-12,22,25H,2,9-10H2,1H3;2-6,9-10,18,25H,7-8H2,1H3;3-7,10-11,19,22H,8-9H2,1-2H3;3-8,11,19,22,24H,2,9-10H2,1H3;1-4,7-8,16,21-22H,5-6H2;1-5,8,16,21-22H,6-7H2
• InChIKey: VCMRURZITQUSPG-UHFFFAOYSA-N
• XLogP: 29.46
• TPSA: 296.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.76
LogP ≤ 5	29.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161260668) is 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(=O)c2ccccc2o1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(O)cc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.Clc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(Cl)c1.Fc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1F.

What is the InChIKey of 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is VCMRURZITQUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4.C20H16ClF3N2O2.2C20H19ClN2O3.C17H13Cl3N2.C17H13ClF2N2/c1-2-29-23(28)26-10-9-14-16-11-13(24)7-8-17(16)25-21(14)22(26)20-12-18(27)15-5-3-4-6-19(15)30-20;1-28-19(27)26-8-7-14-15-10-13(21)5-6-16(15)25-17(14)18(26)11-3-2-4-12(9-11)20(22,23)24;1-25-14-5-3-4-12(10-14)19-18-15(8-9-23(19)20(24)26-2)16-11-13(21)6-7-17(16)22-18;1-2-26-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(24)7-4-12;18-9-2-4-15-13(7-9)11-5-6-21-16(17(11)22-15)12-3-1-10(19)8-14(12)20;18-9-4-5-14-12(8-9)10-6-7-21-16(17(10)22-14)11-2-1-3-13(19)15(11)20/h3-8,11-12,22,25H,2,9-10H2,1H3;2-6,9-10,18,25H,7-8H2,1H3;3-7,10-11,19,22H,8-9H2,1-2H3;3-8,11,19,22,24H,2,9-10H2,1H3;1-4,7-8,16,21-22H,5-6H2;1-5,8,16,21-22H,6-7H2.

What are the key properties of 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2243.76 g/mol, XLogP of 29.46, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,3-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161260668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).