ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C102H96Br2Cl5FN10O10 — CID 160843186

About ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160843186) has the molecular formula C102H96Br2Cl5FN10O10 and a molecular weight of 1978.02 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160843186
• Molecular Formula: C102H96Br2Cl5FN10O10
• Molecular Weight: 1978.02 g/mol
• Exact Mass: 1972.41
• IUPAC Name: ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Br)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1F.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Br)c1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1
• InChI: InChI=1S/C21H20BrClN2O2.C21H20ClFN2O2.C21H21ClN2O2.C20H18BrClN2O2.C19H17ClN2O2/c1-12(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;1-2-11-27-21(26)25-10-9-14-16-12-13(22)7-8-18(16)24-19(14)20(25)15-5-3-4-6-17(15)23;1-2-12-26-21(25)24-11-10-16-17-13-15(22)8-9-18(17)23-19(16)20(24)14-6-4-3-5-7-14;1-2-26-20(25)24-9-8-15-16-11-14(22)6-7-17(16)23-18(15)19(24)12-4-3-5-13(21)10-12;1-24-19(23)22-10-9-14-15-11-13(20)7-8-16(15)21-17(14)18(22)12-5-3-2-4-6-12/h3-7,10-12,20,24H,8-9H2,1-2H3;3-8,12,20,24H,2,9-11H2,1H3;3-9,13,20,23H,2,10-12H2,1H3;3-7,10-11,19,23H,2,8-9H2,1H3;2-8,11,18,21H,9-10H2,1H3
• InChIKey: SIHLMVVRENOZAO-UHFFFAOYSA-N
• XLogP: 27.07
• TPSA: 226.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1978.02
LogP ≤ 5	27.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160843186) is ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Br)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1F.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Br)c1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1.

What is the InChIKey of ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is SIHLMVVRENOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2.C21H20ClFN2O2.C21H21ClN2O2.C20H18BrClN2O2.C19H17ClN2O2/c1-12(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;1-2-11-27-21(26)25-10-9-14-16-12-13(22)7-8-18(16)24-19(14)20(25)15-5-3-4-6-17(15)23;1-2-12-26-21(25)24-11-10-16-17-13-15(22)8-9-18(17)23-19(16)20(24)14-6-4-3-5-7-14;1-2-26-20(25)24-9-8-15-16-11-14(22)6-7-17(16)23-18(15)19(24)12-4-3-5-13(21)10-12;1-24-19(23)22-10-9-14-15-11-13(20)7-8-16(15)21-17(14)18(22)12-5-3-2-4-6-12/h3-7,10-12,20,24H,8-9H2,1-2H3;3-8,12,20,24H,2,9-11H2,1H3;3-9,13,20,23H,2,10-12H2,1H3;3-7,10-11,19,23H,2,8-9H2,1H3;2-8,11,18,21H,9-10H2,1H3.

What are the key properties of ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1978.02 g/mol, XLogP of 27.07, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 1-(3-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160843186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).