3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C117H117ClN12O8S2 — CID 158217468

About 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158217468) has the molecular formula C117H117ClN12O8S2 and a molecular weight of 1918.89 g/mol. Its IUPAC name is 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158217468
• Molecular Formula: C117H117ClN12O8S2
• Molecular Weight: 1918.89 g/mol
• Exact Mass: 1916.82
• IUPAC Name: 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: COCCNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=S)NC(C)C)cc1.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)cc1
• InChI: InChI=1S/C31H28N2O2.C25H24N2O2.C22H25N3O2S.C22H25N3OS.C17H15ClN2O/c1-3-7-22(8-4-1)20-34-25-13-11-24(12-14-25)30-31-27(17-18-32-30)28-19-26(15-16-29(28)33-31)35-21-23-9-5-2-6-10-23;1-28-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)29-16-17-5-3-2-4-6-17;1-26-14-12-23-22(28)25-13-11-18-17-5-3-4-6-19(17)24-20(18)21(25)15-7-9-16(27-2)10-8-15;1-14(2)23-22(27)25-13-12-18-17-6-4-5-7-19(17)24-20(18)21(25)15-8-10-16(26-3)11-9-15;18-11-4-5-15-14(9-11)13-6-7-19-16(17(13)20-15)10-2-1-3-12(21)8-10/h1-16,19,30,32-33H,17-18,20-21H2;2-12,15,24,26-27H,13-14,16H2,1H3;3-10,21,24H,11-14H2,1-2H3,(H,23,28);4-11,14,21,24H,12-13H2,1-3H3,(H,23,27);1-5,8-9,16,19-21H,6-7H2
• InChIKey: GCVKERBWWIUVQM-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 230.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.89
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158217468) is 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COCCNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=S)NC(C)C)cc1.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)cc1.

What is the InChIKey of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is GCVKERBWWIUVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2.C25H24N2O2.C22H25N3O2S.C22H25N3OS.C17H15ClN2O/c1-3-7-22(8-4-1)20-34-25-13-11-24(12-14-25)30-31-27(17-18-32-30)28-19-26(15-16-29(28)33-31)35-21-23-9-5-2-6-10-23;1-28-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)29-16-17-5-3-2-4-6-17;1-26-14-12-23-22(28)25-13-11-18-17-5-3-4-6-19(17)24-20(18)21(25)15-7-9-16(27-2)10-8-15;1-14(2)23-22(27)25-13-12-18-17-6-4-5-7-19(17)24-20(18)21(25)15-8-10-16(26-3)11-9-15;18-11-4-5-15-14(9-11)13-6-7-19-16(17(13)20-15)10-2-1-3-12(21)8-10/h1-16,19,30,32-33H,17-18,20-21H2;2-12,15,24,26-27H,13-14,16H2,1H3;3-10,21,24H,11-14H2,1-2H3,(H,23,28);4-11,14,21,24H,12-13H2,1-3H3,(H,23,27);1-5,8-9,16,19-21H,6-7H2.

What are the key properties of 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 1918.89 g/mol, XLogP of 23.37, 21 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158217468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).