2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C104H95Cl7F6N10O11 — CID 160851419

About 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160851419) has the molecular formula C104H95Cl7F6N10O11 and a molecular weight of 2023.12 g/mol. Its IUPAC name is 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160851419
• Molecular Formula: C104H95Cl7F6N10O11
• Molecular Weight: 2023.12 g/mol
• Exact Mass: 2018.49
• IUPAC Name: 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Cl)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)cc(F)c1
• InChI: InChI=1S/C22H20ClF3N2O2.C22H23ClN2O3.C21H20Cl2N2O2.C20H16Cl2F2N2O2.C19H16ClFN2O2/c1-12(2)30-21(29)28-9-8-16-17-11-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(10-13)22(24,25)26;1-3-11-28-22(26)25-10-9-17-18-13-15(23)7-8-19(18)24-20(17)21(25)14-5-4-6-16(12-14)27-2;1-12(2)27-21(26)25-9-8-16-17-11-15(23)6-7-18(17)24-19(16)20(25)13-4-3-5-14(22)10-13;21-4-6-28-20(27)26-5-3-15-16-9-12(22)1-2-17(16)25-18(15)19(26)11-7-13(23)10-14(24)8-11;1-25-19(24)23-8-7-14-15-10-12(20)5-6-16(15)22-17(14)18(23)11-3-2-4-13(21)9-11/h3-7,10-12,20,27H,8-9H2,1-2H3;4-8,12-13,21,24H,3,9-11H2,1-2H3;3-7,10-12,20,24H,8-9H2,1-2H3;1-2,7-10,19,25H,3-6H2;2-6,9-10,18,22H,7-8H2,1H3
• InChIKey: SJHQLJIXQLSREQ-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 235.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.12
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160851419) is 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Cl)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(F)cc(F)c1.

What is the InChIKey of 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is SJHQLJIXQLSREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2.C22H23ClN2O3.C21H20Cl2N2O2.C20H16Cl2F2N2O2.C19H16ClFN2O2/c1-12(2)30-21(29)28-9-8-16-17-11-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(10-13)22(24,25)26;1-3-11-28-22(26)25-10-9-17-18-13-15(23)7-8-19(18)24-20(17)21(25)14-5-4-6-16(12-14)27-2;1-12(2)27-21(26)25-9-8-16-17-11-15(23)6-7-18(17)24-19(16)20(25)13-4-3-5-14(22)10-13;21-4-6-28-20(27)26-5-3-15-16-9-12(22)1-2-17(16)25-18(15)19(26)11-7-13(23)10-14(24)8-11;1-25-19(24)23-8-7-14-15-10-12(20)5-6-16(15)22-17(14)18(23)11-3-2-4-13(21)9-11/h3-7,10-12,20,27H,8-9H2,1-2H3;4-8,12-13,21,24H,3,9-11H2,1-2H3;3-7,10-12,20,24H,8-9H2,1-2H3;1-2,7-10,19,25H,3-6H2;2-6,9-10,18,22H,7-8H2,1H3.

What are the key properties of 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2023.12 g/mol, XLogP of 27.72, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl 6-chloro-1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).