2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C119H103Br2Cl7F3N15O3 — CID 158121854

About 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158121854) has the molecular formula C119H103Br2Cl7F3N15O3 and a molecular weight of 2256.21 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158121854
• Molecular Formula: C119H103Br2Cl7F3N15O3
• Molecular Weight: 2256.21 g/mol
• Exact Mass: 2249.45
• IUPAC Name: 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)NC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1ccc(Br)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccc(-n2ccnc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl.Clc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
• InChI: InChI=1S/C27H23ClN4.C21H21BrClN3O.C20H18BrFN2O2.2C17H14Cl2N2.C17H13ClF2N2/c28-21-8-11-25-24(16-21)23-12-14-31(17-19-4-2-1-3-5-19)27(26(23)30-25)20-6-9-22(10-7-20)32-15-13-29-18-32;1-12(2)24-21(27)26-9-8-16-17-11-14(22)6-7-18(17)25-19(16)20(26)13-4-3-5-15(23)10-13;1-2-26-20(25)24-10-9-15-16-11-14(22)7-8-17(16)23-18(15)19(24)12-3-5-13(21)6-4-12;18-11-3-1-2-10(8-11)16-17-13(6-7-20-16)14-9-12(19)4-5-15(14)21-17;18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19;18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-11,13,15-16,18,27,30H,12,14,17H2;3-7,10-12,20,25H,8-9H2,1-2H3,(H,24,27);3-8,11,19,23H,2,9-10H2,1H3;1-5,8-9,16,20-21H,6-7H2;1-6,9,16,20-21H,7-8H2;1-4,7-8,16,21-22H,5-6H2
• InChIKey: FRRXQJPNAFVDJQ-UHFFFAOYSA-N
• XLogP: 30.73
• TPSA: 213.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.21
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158121854) is 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)NC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(Cl)c1.CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1ccc(Br)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccc(-n2ccnc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl.Clc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.

What is the InChIKey of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is FRRXQJPNAFVDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4.C21H21BrClN3O.C20H18BrFN2O2.2C17H14Cl2N2.C17H13ClF2N2/c28-21-8-11-25-24(16-21)23-12-14-31(17-19-4-2-1-3-5-19)27(26(23)30-25)20-6-9-22(10-7-20)32-15-13-29-18-32;1-12(2)24-21(27)26-9-8-16-17-11-14(22)6-7-18(17)25-19(16)20(26)13-4-3-5-15(23)10-13;1-2-26-20(25)24-10-9-15-16-11-14(22)7-8-17(16)23-18(15)19(24)12-3-5-13(21)6-4-12;18-11-3-1-2-10(8-11)16-17-13(6-7-20-16)14-9-12(19)4-5-15(14)21-17;18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19;18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-11,13,15-16,18,27,30H,12,14,17H2;3-7,10-12,20,25H,8-9H2,1-2H3,(H,24,27);3-8,11,19,23H,2,9-10H2,1H3;1-5,8-9,16,20-21H,6-7H2;1-6,9,16,20-21H,7-8H2;1-4,7-8,16,21-22H,5-6H2.

What are the key properties of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2256.21 g/mol, XLogP of 30.73, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-(3-chlorophenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158121854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).