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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C117H108BrCl3F3N13O7 — CID 159003047

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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 159003047) has the molecular formula C117H108BrCl3F3N13O7 and a molecular weight of 2051.49 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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 159003047
• Molecular Formula: C117H108BrCl3F3N13O7
• Molecular Weight: 2051.49 g/mol
• Exact Mass: 2047.67
• 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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: CCC1NCCc2c1[nH]c1ccc(Cl)cc21.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccccc2)cc1.COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.c1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4c2ccccc2)cc1
• InChI: InChI=1S/C25H23N3O2.C24H22N2O.C19H17BrN2O3.C18H14ClF3N2.C18H17ClN2O.C13H15ClN2/c1-30-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)27-23)15-16-28(24)25(29)26-18-7-3-2-4-8-18;1-3-7-17(8-4-1)16-27-19-11-12-22-21(15-19)20-13-14-25-23(24(20)26-22)18-9-5-2-6-10-18;1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;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;1-2-11-13-9(5-6-15-11)10-7-8(14)3-4-12(10)16-13/h2-14,24,27H,15-16H2,1H3,(H,26,29);1-12,15,23,25-26H,13-14,16H2;2-8,16-17,21-22H,9H2,1H3,(H,23,24);1-5,8-9,16,23-24H,6-7H2;2-7,10,17,20-21H,8-9H2,1H3;3-4,7,11,15-16H,2,5-6H2,1H3
• InChIKey: JROOCNFZCFVVEY-UHFFFAOYSA-N
• XLogP: 26.52
• TPSA: 261.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.49
LogP ≤ 5	26.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 159003047) 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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCC1NCCc2c1[nH]c1ccc(Cl)cc21.COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccc(Br)cc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccccc2)cc1.COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.c1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4c2ccccc2)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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is JROOCNFZCFVVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C24H22N2O.C19H17BrN2O3.C18H14ClF3N2.C18H17ClN2O.C13H15ClN2/c1-30-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)27-23)15-16-28(24)25(29)26-18-7-3-2-4-8-18;1-3-7-17(8-4-1)16-27-19-11-12-22-21(15-19)20-13-14-25-23(24(20)26-22)18-9-5-2-6-10-18;1-25-12-5-2-10(3-6-12)17-18-14(9-16(22-17)19(23)24)13-8-11(20)4-7-15(13)21-18;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;1-2-11-13-9(5-6-15-11)10-7-8(14)3-4-12(10)16-13/h2-14,24,27H,15-16H2,1H3,(H,26,29);1-12,15,23,25-26H,13-14,16H2;2-8,16-17,21-22H,9H2,1H3,(H,23,24);1-5,8-9,16,23-24H,6-7H2;2-7,10,17,20-21H,8-9H2,1H3;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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 2051.49 g/mol, XLogP of 26.52, 14 rotatable bonds, 13 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;6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;1-phenyl-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 159003047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).