6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C104H98BrCl5F3N13O5 — CID 158231845

About 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158231845) has the molecular formula C104H98BrCl5F3N13O5 and a molecular weight of 1924.18 g/mol. Its IUPAC name is 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158231845
• Molecular Formula: C104H98BrCl5F3N13O5
• Molecular Weight: 1924.18 g/mol
• Exact Mass: 1919.54
• IUPAC Name: 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: CCC1NCCc2c1[nH]c1ccc(Cl)cc21.CN(C)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
• InChI: InChI=1S/C19H17BrN2O3.C19H20ClN3.C18H14ClF3N2.C18H17ClN2O.C17H15ClN2O.C13H15ClN2/c1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;1-23(2)14-6-3-12(4-7-14)18-19-15(9-10-21-18)16-11-13(20)5-8-17(16)22-19;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;1-22-16-5-3-2-4-13(16)17-18-12(8-9-20-17)14-10-11(19)6-7-15(14)21-18;18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(21)5-2-10;1-2-11-13-9(5-6-15-11)10-7-8(14)3-4-12(10)16-13/h2-8,16-17,21-22H,9H2,1H3,(H,23,24);3-8,11,18,21-22H,9-10H2,1-2H3;1-5,8-9,16,23-24H,6-7H2;2-7,10,17,20-21H,8-9H2,1H3;1-6,9,16,19-21H,7-8H2;3-4,7,11,15-16H,2,5-6H2,1H3
• InChIKey: GELVXGXEJGDJRA-UHFFFAOYSA-N
• XLogP: 24.07
• TPSA: 246.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.18
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158231845) is 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCC1NCCc2c1[nH]c1ccc(Cl)cc21.CN(C)c1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.

What is the InChIKey of 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is GELVXGXEJGDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3.C19H20ClN3.C18H14ClF3N2.C18H17ClN2O.C17H15ClN2O.C13H15ClN2/c1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;1-23(2)14-6-3-12(4-7-14)18-19-15(9-10-21-18)16-11-13(20)5-8-17(16)22-19;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;1-22-16-5-3-2-4-13(16)17-18-12(8-9-20-17)14-10-11(19)6-7-15(14)21-18;18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(21)5-2-10;1-2-11-13-9(5-6-15-11)10-7-8(14)3-4-12(10)16-13/h2-8,16-17,21-22H,9H2,1H3,(H,23,24);3-8,11,18,21-22H,9-10H2,1-2H3;1-5,8-9,16,23-24H,6-7H2;2-7,10,17,20-21H,8-9H2,1H3;1-6,9,16,19-21H,7-8H2;3-4,7,11,15-16H,2,5-6H2,1H3.

What are the key properties of 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 1924.18 g/mol, XLogP of 24.07, 10 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;6-chloro-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-N,N-dimethylaniline;4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158231845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).