6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H118BrCl4N17O9S — CID 157464230

About 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157464230) has the molecular formula C112H118BrCl4N17O9S and a molecular weight of 2100.07 g/mol. Its IUPAC name is 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157464230
• Molecular Formula: C112H118BrCl4N17O9S
• Molecular Weight: 2100.07 g/mol
• Exact Mass: 2095.70
• IUPAC Name: 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2cnccn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cnc(NC)nc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCC2CCCO2)cc1.CN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccccc2)cc1.CSCCC1NCCc2c1[nH]c1ccc(Cl)cc21
• InChI: InChI=1S/C29H30ClN3O3.C26H28ClN3O4.C24H23ClN4.C19H20BrN5O2.C14H17ClN2S/c1-32(2)16-6-18-35-22-12-9-20(10-13-22)28-27-24(25-19-21(30)11-14-26(25)31-27)15-17-33(28)29(34)36-23-7-4-3-5-8-23;1-2-33-26(32)30-12-11-20-21-14-18(27)9-10-22(21)29-23(20)24(30)16-5-7-17(8-6-16)25(31)28-15-19-4-3-13-34-19;1-15(2)16-3-5-17(6-4-16)24-23-19(20-13-18(25)7-8-21(20)28-23)9-12-29(24)22-14-26-10-11-27-22;1-3-27-19(26)25-7-6-13-14-8-12(20)4-5-15(14)24-16(13)17(25)11-9-22-18(21-2)23-10-11;1-18-7-5-13-14-10(4-6-16-13)11-8-9(15)2-3-12(11)17-14/h3-5,7-14,19,28,31H,6,15-18H2,1-2H3;5-10,14,19,24,29H,2-4,11-13,15H2,1H3,(H,28,31);3-8,10-11,13-15,24,28H,9,12H2,1-2H3;4-5,8-10,17,24H,3,6-7H2,1-2H3,(H,21,22,23);2-3,8,13,16-17H,4-7H2,1H3
• InChIKey: BUGZLLNSQQEQBY-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 297.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.07
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157464230) is 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2cnccn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cnc(NC)nc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCC2CCCO2)cc1.CN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccccc2)cc1.CSCCC1NCCc2c1[nH]c1ccc(Cl)cc21.

What is the InChIKey of 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BUGZLLNSQQEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3.C26H28ClN3O4.C24H23ClN4.C19H20BrN5O2.C14H17ClN2S/c1-32(2)16-6-18-35-22-12-9-20(10-13-22)28-27-24(25-19-21(30)11-14-26(25)31-27)15-17-33(28)29(34)36-23-7-4-3-5-8-23;1-2-33-26(32)30-12-11-20-21-14-18(27)9-10-22(21)29-23(20)24(30)16-5-7-17(8-6-16)25(31)28-15-19-4-3-13-34-19;1-15(2)16-3-5-17(6-4-16)24-23-19(20-13-18(25)7-8-21(20)28-23)9-12-29(24)22-14-26-10-11-27-22;1-3-27-19(26)25-7-6-13-14-8-12(20)4-5-15(14)24-16(13)17(25)11-9-22-18(21-2)23-10-11;1-18-7-5-13-14-10(4-6-16-13)11-8-9(15)2-3-12(11)17-14/h3-5,7-14,19,28,31H,6,15-18H2,1-2H3;5-10,14,19,24,29H,2-4,11-13,15H2,1H3,(H,28,31);3-8,10-11,13-15,24,28H,9,12H2,1-2H3;4-5,8-10,17,24H,3,6-7H2,1-2H3,(H,21,22,23);2-3,8,13,16-17H,4-7H2,1H3.

What are the key properties of 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2100.07 g/mol, XLogP of 24.65, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2-methylsulfanylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157464230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).