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

C104H93Br2Cl4F3N14O6 — CID 157357403

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

6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157357403) has the molecular formula C104H93Br2Cl4F3N14O6 and a molecular weight of 1993.59 g/mol. Its IUPAC name is 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157357403
• Molecular Formula: C104H93Br2Cl4F3N14O6
• Molecular Weight: 1993.59 g/mol
• Exact Mass: 1988.45
• IUPAC Name: 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(-n2ccnc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(F)cc2)cc1.Clc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
• InChI: InChI=1S/C25H21ClFN3O2.C23H21ClN4O2.C22H24ClN3O2.C17H14BrClN2.C17H13BrF2N2/c1-32-19-9-2-15(3-10-19)24-23-20(21-14-16(26)4-11-22(21)29-23)12-13-30(24)25(31)28-18-7-5-17(27)6-8-18;1-2-30-23(29)28-11-9-18-19-13-16(24)5-8-20(19)26-21(18)22(28)15-3-6-17(7-4-15)27-12-10-25-14-27;1-13(2)24-22(27)26-11-10-17-18-12-15(23)6-9-19(18)25-20(17)21(26)14-4-7-16(28-3)8-5-14;18-11-3-6-15-14(9-11)13-7-8-20-16(17(13)21-15)10-1-4-12(19)5-2-10;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/h2-11,14,24,29H,12-13H2,1H3,(H,28,31);3-8,10,12-14,22,26H,2,9,11H2,1H3;4-9,12-13,21,25H,10-11H2,1-3H3,(H,24,27);1-6,9,16,20-21H,7-8H2;1-4,7-8,16,21-22H,5-6H2
• InChIKey: BIGCQBKJIOCZHF-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 233.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.59
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157357403) is 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(-n2ccnc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(F)cc2)cc1.Clc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)cc1.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.

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

The InChIKey is BIGCQBKJIOCZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2.C23H21ClN4O2.C22H24ClN3O2.C17H14BrClN2.C17H13BrF2N2/c1-32-19-9-2-15(3-10-19)24-23-20(21-14-16(26)4-11-22(21)29-23)12-13-30(24)25(31)28-18-7-5-17(27)6-8-18;1-2-30-23(29)28-11-9-18-19-13-16(24)5-8-20(19)26-21(18)22(28)15-3-6-17(7-4-15)27-12-10-25-14-27;1-13(2)24-22(27)26-11-10-17-18-12-15(23)6-9-19(18)25-20(17)21(26)14-4-7-16(28-3)8-5-14;18-11-3-6-15-14(9-11)13-7-8-20-16(17(13)21-15)10-1-4-12(19)5-2-10;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/h2-11,14,24,29H,12-13H2,1H3,(H,28,31);3-8,10,12-14,22,26H,2,9,11H2,1H3;4-9,12-13,21,25H,10-11H2,1-3H3,(H,24,27);1-6,9,16,20-21H,7-8H2;1-4,7-8,16,21-22H,5-6H2.

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

6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1993.59 g/mol, XLogP of 25.42, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-bromo-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethyl 6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).