2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C101H102Br2Cl2F4N10O5 — CID 157386596

About 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157386596) has the molecular formula C101H102Br2Cl2F4N10O5 and a molecular weight of 1842.70 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157386596
• Molecular Formula: C101H102Br2Cl2F4N10O5
• Molecular Weight: 1842.70 g/mol
• Exact Mass: 1838.57
• IUPAC Name: 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCCCCC1C2Nc3ccc(Cl)cc3C2CCN1Cc1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1Cc1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1ccc(C)cc1.COc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
• InChI: InChI=1S/C23H29ClN2.C21H21BrN2O2.C21H21FN2O2.C18H14BrF3N2.C18H17ClN2O/c1-2-3-5-10-22-23-19(20-15-18(24)11-12-21(20)25-23)13-14-26(22)16-17-8-6-4-7-9-17;1-2-26-21(25)24-11-10-16-17-13-15(22)8-9-18(17)23-20(16)19(24)12-14-6-4-3-5-7-14;1-3-26-21(25)24-11-10-16-17-12-15(22)8-9-18(17)23-19(16)20(24)14-6-4-13(2)5-7-14;19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22;1-22-13-4-2-3-11(9-13)17-18-14(7-8-20-17)15-10-12(19)5-6-16(15)21-18/h4,6-9,11-12,15,19,22-23,25H,2-3,5,10,13-14,16H2,1H3;3-9,13,19,23H,2,10-12H2,1H3;4-9,12,20,23H,3,10-11H2,1-2H3;1-5,8-9,16,23-24H,6-7H2;2-6,9-10,17,20-21H,7-8H2,1H3
• InChIKey: BLMVZLHEMIFKDO-UHFFFAOYSA-N
• XLogP: 25.27
• TPSA: 170.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.70
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157386596) is 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCCCCC1C2Nc3ccc(Cl)cc3C2CCN1Cc1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1Cc1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1ccc(C)cc1.COc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.

What is the InChIKey of 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BLMVZLHEMIFKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2.C21H21BrN2O2.C21H21FN2O2.C18H14BrF3N2.C18H17ClN2O/c1-2-3-5-10-22-23-19(20-15-18(24)11-12-21(20)25-23)13-14-26(22)16-17-8-6-4-7-9-17;1-2-26-21(25)24-11-10-16-17-13-15(22)8-9-18(17)23-20(16)19(24)12-14-6-4-3-5-7-14;1-3-26-21(25)24-11-10-16-17-12-15(22)8-9-18(17)23-19(16)20(24)14-6-4-13(2)5-7-14;19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22;1-22-13-4-2-3-11(9-13)17-18-14(7-8-20-17)15-10-12(19)5-6-16(15)21-18/h4,6-9,11-12,15,19,22-23,25H,2-3,5,10,13-14,16H2,1H3;3-9,13,19,23H,2,10-12H2,1H3;4-9,12,20,23H,3,10-11H2,1-2H3;1-5,8-9,16,23-24H,6-7H2;2-6,9-10,17,20-21H,7-8H2,1H3.

What are the key properties of 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1842.70 g/mol, XLogP of 25.27, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-chloro-1-pentyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-benzyl-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-fluoro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).