6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C118H108Br2Cl6F3N13O11S — CID 158744187

About 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158744187) has the molecular formula C118H108Br2Cl6F3N13O11S and a molecular weight of 2345.83 g/mol. Its IUPAC name is 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158744187
• Molecular Formula: C118H108Br2Cl6F3N13O11S
• Molecular Weight: 2345.83 g/mol
• Exact Mass: 2339.45
• IUPAC Name: 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CSC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCO)cc1
• InChI: InChI=1S/C27H24BrClN2O2.C26H22Cl2N2O4.C25H17BrClF3N2O2.C25H26ClN5O3.C15H19ClN2S/c1-16(2)17-3-5-18(6-4-17)26-25-22(23-15-19(28)7-12-24(23)30-25)13-14-31(26)27(32)33-21-10-8-20(29)9-11-21;27-17-3-8-20(9-4-17)34-26(32)30-12-11-21-22-15-18(28)5-10-23(22)29-24(21)25(30)16-1-6-19(7-2-16)33-14-13-31;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-2-33-25(32)31-13-10-20-21-16-18(26)6-9-22(21)28-23(20)24(31)17-4-7-19(8-5-17)34-15-3-12-30-14-11-27-29-30;1-9(19-2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15/h3-12,15-16,26,30H,13-14H2,1-2H3;1-10,15,25,29,31H,11-14H2;1-10,13,23,31H,11-12H2;4-9,11,14,16,24,28H,2-3,10,12-13,15H2,1H3;3-4,8-9,14,17-18H,5-7H2,1-2H3
• InChIKey: IMRFOSINYIGNRF-UHFFFAOYSA-N
• XLogP: 30.73
• TPSA: 278.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.83
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158744187) is 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CSC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCO)cc1.

What is the InChIKey of 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is IMRFOSINYIGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN2O2.C26H22Cl2N2O4.C25H17BrClF3N2O2.C25H26ClN5O3.C15H19ClN2S/c1-16(2)17-3-5-18(6-4-17)26-25-22(23-15-19(28)7-12-24(23)30-25)13-14-31(26)27(32)33-21-10-8-20(29)9-11-21;27-17-3-8-20(9-4-17)34-26(32)30-12-11-21-22-15-18(28)5-10-23(22)29-24(21)25(30)16-1-6-19(7-2-16)33-14-13-31;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;1-2-33-25(32)31-13-10-20-21-16-18(26)6-9-22(21)28-23(20)24(31)17-4-7-19(8-5-17)34-15-3-12-30-14-11-27-29-30;1-9(19-2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15/h3-12,15-16,26,30H,13-14H2,1-2H3;1-10,15,25,29,31H,11-14H2;1-10,13,23,31H,11-12H2;4-9,11,14,16,24,28H,2-3,10,12-13,15H2,1H3;3-4,8-9,14,17-18H,5-7H2,1-2H3.

What are the key properties of 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2345.83 g/mol, XLogP of 30.73, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158744187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).