1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C126H114Br2Cl4F4N14O2 — CID 158758936

About 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158758936) has the molecular formula C126H114Br2Cl4F4N14O2 and a molecular weight of 2234.01 g/mol. Its IUPAC name is 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158758936
• Molecular Formula: C126H114Br2Cl4F4N14O2
• Molecular Weight: 2234.01 g/mol
• Exact Mass: 2228.63
• IUPAC Name: 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: Brc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1.CCOC(=O)N1Cc2c([nH]c3ccc(Cl)cc23)C(c2ccccc2)C1.Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.Clc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1.Fc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(Cl)cc1.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Cl)cc1
• InChI: InChI=1S/C20H19ClN2O2.C18H17BrN2.C18H16ClFN2.C18H17ClN2.C18H17FN2.C17H14BrFN2.C17H14ClFN2/c1-2-25-20(24)23-11-16(13-6-4-3-5-7-13)19-17(12-23)15-10-14(21)8-9-18(15)22-19;19-13-6-7-16-15(11-13)14-8-9-20-17(18(14)21-16)10-12-4-2-1-3-5-12;19-12-3-1-11(2-4-12)9-17-18-14(7-8-21-17)15-10-13(20)5-6-16(15)22-18;19-13-6-7-16-15(11-13)14-8-9-20-17(18(14)21-16)10-12-4-2-1-3-5-12;1-11-2-4-12(5-3-11)17-18-14(8-9-20-17)15-10-13(19)6-7-16(15)21-18;2*18-11-3-1-10(2-4-11)16-17-13(7-8-20-16)14-9-12(19)5-6-15(14)21-17/h3-10,16,22H,2,11-12H2,1H3;1-7,11,17,20-21H,8-10H2;1-6,10,17,21-22H,7-9H2;1-7,11,17,20-21H,8-10H2;2-7,10,17,20-21H,8-9H2,1H3;2*1-6,9,16,20-21H,7-8H2
• InChIKey: IOKPJAXFFMEHIQ-UHFFFAOYSA-N
• XLogP: 30.28
• TPSA: 212.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.01
LogP ≤ 5	30.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158758936) is 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1.CCOC(=O)N1Cc2c([nH]c3ccc(Cl)cc23)C(c2ccccc2)C1.Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.Clc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1.Fc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(Cl)cc1.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Cl)cc1.

What is the InChIKey of 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is IOKPJAXFFMEHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2.C18H17BrN2.C18H16ClFN2.C18H17ClN2.C18H17FN2.C17H14BrFN2.C17H14ClFN2/c1-2-25-20(24)23-11-16(13-6-4-3-5-7-13)19-17(12-23)15-10-14(21)8-9-18(15)22-19;19-13-6-7-16-15(11-13)14-8-9-20-17(18(14)21-16)10-12-4-2-1-3-5-12;19-12-3-1-11(2-4-12)9-17-18-14(7-8-21-17)15-10-13(20)5-6-16(15)22-18;19-13-6-7-16-15(11-13)14-8-9-20-17(18(14)21-16)10-12-4-2-1-3-5-12;1-11-2-4-12(5-3-11)17-18-14(8-9-20-17)15-10-13(19)6-7-16(15)21-18;2*18-11-3-1-10(2-4-11)16-17-13(7-8-20-16)14-9-12(19)5-6-15(14)21-17/h3-10,16,22H,2,11-12H2,1H3;1-7,11,17,20-21H,8-10H2;1-6,10,17,21-22H,7-9H2;1-7,11,17,20-21H,8-10H2;2-7,10,17,20-21H,8-9H2,1H3;2*1-6,9,16,20-21H,7-8H2.

What are the key properties of 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 2234.01 g/mol, XLogP of 30.28, 11 rotatable bonds, 13 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-benzyl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 8-chloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;6-fluoro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158758936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).