6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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

C110H116Cl2N12O5S2 — CID 159144443

About 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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

6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 159144443) has the molecular formula C110H116Cl2N12O5S2 and a molecular weight of 1821.26 g/mol. Its IUPAC name is 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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: 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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: 159144443
• Molecular Formula: C110H116Cl2N12O5S2
• Molecular Weight: 1821.26 g/mol
• Exact Mass: 1818.80
• IUPAC Name: 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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(C2c3[nH]c4ccccc4c3CCN2C(=S)NC(C)C)cc1.Cc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1.c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)cc1
• InChI: InChI=1S/C31H28N2O2.C22H25N3O2S.C22H25N3OS.C18H17ClN2.C17H21ClN2/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;1-26-14-12-23-22(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;1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18;18-12-6-7-15-14(10-12)13-8-9-19-16(17(13)20-15)11-4-2-1-3-5-11/h1-16,19,30,32-33H,17-18,20-21H2;3-10,21,24H,11-14H2,1-2H3,(H,23,28);4-11,14,21,24H,12-13H2,1-3H3,(H,23,27);2-6,9-10,17,20-21H,7-8H2,1H3;6-7,10-11,16,19-20H,1-5,8-9H2
• InChIKey: KIMSLMNWNZUWCL-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 191.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.26
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 159144443) is 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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(C2c3[nH]c4ccccc4c3CCN2C(=S)NC(C)C)cc1.Cc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1.c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)cc1.

What is the InChIKey of 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 KIMSLMNWNZUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2.C22H25N3O2S.C22H25N3OS.C18H17ClN2.C17H21ClN2/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;1-26-14-12-23-22(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;1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18;18-12-6-7-15-14(10-12)13-8-9-19-16(17(13)20-15)11-4-2-1-3-5-11/h1-16,19,30,32-33H,17-18,20-21H2;3-10,21,24H,11-14H2,1-2H3,(H,23,28);4-11,14,21,24H,12-13H2,1-3H3,(H,23,27);2-6,9-10,17,20-21H,7-8H2,1H3;6-7,10-11,16,19-20H,1-5,8-9H2.

What are the key properties of 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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?

6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 1821.26 g/mol, XLogP of 23.57, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;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 159144443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).