2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C119H105Cl5N14O6 — CID 157228586

About 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157228586) has the molecular formula C119H105Cl5N14O6 and a molecular weight of 2004.51 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157228586
• Molecular Formula: C119H105Cl5N14O6
• Molecular Weight: 2004.51 g/mol
• Exact Mass: 2000.68
• IUPAC Name: 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(OCc4ccccc4)cc23)C1c1ccc(OC)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1cc2c(cc1Cl)OCO2.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccccn1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1cccnc1.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C28H28N2O4.C25H20Cl2N2O2.2C23H20ClN3.C20H17ClN4/c1-3-33-28(31)30-16-15-23-24-17-22(34-18-19-7-5-4-6-8-19)13-14-25(24)29-26(23)27(30)20-9-11-21(32-2)12-10-20;26-16-6-7-21-18(10-16)17-8-9-29(13-15-4-2-1-3-5-15)25(24(17)28-21)19-11-22-23(12-20(19)27)31-14-30-22;24-17-9-10-20-19(14-17)18-11-13-27(15-16-6-2-1-3-7-16)23(22(18)26-20)21-8-4-5-12-25-21;24-18-8-9-21-20(13-18)19-10-12-27(15-16-5-2-1-3-6-16)23(22(19)26-21)17-7-4-11-25-14-17;21-14-3-6-18-17(11-14)16-7-8-23-19(20(16)24-18)13-1-4-15(5-2-13)25-10-9-22-12-25/h4-14,17,27,29H,3,15-16,18H2,1-2H3;1-7,10-12,25,28H,8-9,13-14H2;1-10,12,14,23,26H,11,13,15H2;1-9,11,13-14,23,26H,10,12,15H2;1-6,9-12,19,23-24H,7-8H2
• InChIKey: ATVOJPDXZZDVBZ-UHFFFAOYSA-N
• XLogP: 27.18
• TPSA: 210.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.51
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157228586) is 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(OCc4ccccc4)cc23)C1c1ccc(OC)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1cc2c(cc1Cl)OCO2.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccccn1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1cccnc1.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(-n2ccnc2)cc1.

What is the InChIKey of 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ATVOJPDXZZDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4.C25H20Cl2N2O2.2C23H20ClN3.C20H17ClN4/c1-3-33-28(31)30-16-15-23-24-17-22(34-18-19-7-5-4-6-8-19)13-14-25(24)29-26(23)27(30)20-9-11-21(32-2)12-10-20;26-16-6-7-21-18(10-16)17-8-9-29(13-15-4-2-1-3-5-15)25(24(17)28-21)19-11-22-23(12-20(19)27)31-14-30-22;24-17-9-10-20-19(14-17)18-11-13-27(15-16-6-2-1-3-7-16)23(22(18)26-20)21-8-4-5-12-25-21;24-18-8-9-21-20(13-18)19-10-12-27(15-16-5-2-1-3-6-16)23(22(19)26-21)17-7-4-11-25-14-17;21-14-3-6-18-17(11-14)16-7-8-23-19(20(16)24-18)13-1-4-15(5-2-13)25-10-9-22-12-25/h4-14,17,27,29H,3,15-16,18H2,1-2H3;1-7,10-12,25,28H,8-9,13-14H2;1-10,12,14,23,26H,11,13,15H2;1-9,11,13-14,23,26H,10,12,15H2;1-6,9-12,19,23-24H,7-8H2.

What are the key properties of 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2004.51 g/mol, XLogP of 27.18, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-chloro-1-(6-chloro-1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-benzyl-6-chloro-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(4-imidazol-1-ylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-methoxyphenyl)-6-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157228586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).