1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H102BrCl4F3N12O11 — CID 158565591

About 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158565591) has the molecular formula C112H102BrCl4F3N12O11 and a molecular weight of 2070.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158565591
• Molecular Formula: C112H102BrCl4F3N12O11
• Molecular Weight: 2070.83 g/mol
• Exact Mass: 2066.57
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC)c1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(F)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccc2c(c1)OCO2.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1
• InChI: InChI=1S/C25H21ClFN3O2.C25H21ClN2O2.C23H23ClN2O5.C22H24ClN3O2.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;26-18-7-8-21-20(13-18)19-10-11-28(14-16-4-2-1-3-5-16)25(24(19)27-21)17-6-9-22-23(12-17)30-15-29-22;1-3-29-22(27)26-11-10-17-18-13-15(24)8-9-19(18)25-20(17)21(26)14-6-5-7-16(12-14)31-23(28)30-4-2;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;18-9-1-4-15-12(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);1-9,12-13,25,27H,10-11,14-15H2;5-9,12-13,21,25H,3-4,10-11H2,1-2H3;4-9,12-13,21,25H,10-11H2,1-3H3,(H,24,27);1-4,7-8,16,21-22H,5-6H2
• InChIKey: HRKYHJLQFBPXFS-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 260.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2070.83
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158565591) is 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC)c1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NC(C)C)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(F)cc2)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccc2c(c1)OCO2.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HRKYHJLQFBPXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2.C25H21ClN2O2.C23H23ClN2O5.C22H24ClN3O2.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;26-18-7-8-21-20(13-18)19-10-11-28(14-16-4-2-1-3-5-16)25(24(19)27-21)17-6-9-22-23(12-17)30-15-29-22;1-3-29-22(27)26-11-10-17-18-13-15(24)8-9-19(18)25-20(17)21(26)14-6-5-7-16(12-14)31-23(28)30-4-2;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;18-9-1-4-15-12(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);1-9,12-13,25,27H,10-11,14-15H2;5-9,12-13,21,25H,3-4,10-11H2,1-2H3;4-9,12-13,21,25H,10-11H2,1-3H3,(H,24,27);1-4,7-8,16,21-22H,5-6H2.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2070.83 g/mol, XLogP of 26.65, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[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-(3-ethoxycarbonyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158565591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).