6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C100H100Cl3N13O5S — CID 161189862

About 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 161189862) has the molecular formula C100H100Cl3N13O5S and a molecular weight of 1702.41 g/mol. Its IUPAC name is 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 161189862
• Molecular Formula: C100H100Cl3N13O5S
• Molecular Weight: 1702.41 g/mol
• Exact Mass: 1699.68
• IUPAC Name: 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCN(CC)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2ncccn2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)N(C)c2ccccc2)cc1.Cc1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C28H28ClN3S.C26H24ClN3O2.C23H26ClN3O2.C23H22N4O/c1-17(2)19-6-8-20(9-7-19)27-26-23(24-16-21(29)10-13-25(24)31-26)14-15-32(27)28(33)30-22-11-4-18(3)5-12-22;1-29(19-6-4-3-5-7-19)26(31)30-15-14-21-22-16-18(27)10-13-23(22)28-24(21)25(30)17-8-11-20(32-2)12-9-17;1-4-26(5-2)23(28)27-13-12-18-19-14-16(24)8-11-20(19)25-21(18)22(27)15-6-9-17(29-3)10-7-15;1-15-4-9-20-19(14-15)18-10-13-27(23-24-11-3-12-25-23)22(21(18)26-20)16-5-7-17(28-2)8-6-16/h4-13,16-17,27,31H,14-15H2,1-3H3,(H,30,33);3-13,16,25,28H,14-15H2,1-2H3;6-11,14,22,25H,4-5,12-13H2,1-3H3;3-9,11-12,14,22,26H,10,13H2,1-2H3
• InChIKey: UTONUDSSACXZHN-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 182.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1702.41
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 161189862) is 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCN(CC)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2ncccn2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)N(C)c2ccccc2)cc1.Cc1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is UTONUDSSACXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3S.C26H24ClN3O2.C23H26ClN3O2.C23H22N4O/c1-17(2)19-6-8-20(9-7-19)27-26-23(24-16-21(29)10-13-25(24)31-26)14-15-32(27)28(33)30-22-11-4-18(3)5-12-22;1-29(19-6-4-3-5-7-19)26(31)30-15-14-21-22-16-18(27)10-13-23(22)28-24(21)25(30)17-8-11-20(32-2)12-9-17;1-4-26(5-2)23(28)27-13-12-18-19-14-16(24)8-11-20(19)25-21(18)22(27)15-6-9-17(29-3)10-7-15;1-15-4-9-20-19(14-15)18-10-13-27(23-24-11-3-12-25-23)22(21(18)26-20)16-5-7-17(28-2)8-6-16/h4-13,16-17,27,31H,14-15H2,1-3H3,(H,30,33);3-13,16,25,28H,14-15H2,1-2H3;6-11,14,22,25H,4-5,12-13H2,1-3H3;3-9,11-12,14,22,26H,10,13H2,1-2H3.

What are the key properties of 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 1702.41 g/mol, XLogP of 23.30, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 161189862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).