6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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

C131H144BrCl6F3N18O9S — CID 157454922

About 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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 157454922) has the molecular formula C131H144BrCl6F3N18O9S and a molecular weight of 2496.39 g/mol. Its IUPAC name is 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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: 157454922
• Molecular Formula: C131H144BrCl6F3N18O9S
• Molecular Weight: 2496.39 g/mol
• Exact Mass: 2490.84
• IUPAC Name: 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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)(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(CN2CCN(CCOC)CC2)c1.CN(C)CCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.CSC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H35ClN4O3.C25H17BrClF3N2O2.C25H26ClN5O3.C22H26ClN3O.C16H21ClN2.C15H19ClN2S/c1-3-36-28(34)33-10-9-23-24-18-22(29)7-8-25(24)30-26(23)27(33)21-6-4-5-20(17-21)19-32-13-11-31(12-14-32)15-16-35-2;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;1-26(2)12-3-13-27-17-7-4-15(5-8-17)21-22-18(10-11-24-21)19-14-16(23)6-9-20(19)25-22;1-16(2,3)9-14-15-11(6-7-18-14)12-8-10(17)4-5-13(12)19-15;1-9(19-2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15/h4-8,17-18,27,30H,3,9-16,19H2,1-2H3;1-10,13,23,31H,11-12H2;4-9,11,14,16,24,28H,2-3,10,12-13,15H2,1H3;4-9,14,21,24-25H,3,10-13H2,1-2H3;4-5,8,14,18-19H,6-7,9H2,1-3H3;3-4,8-9,14,17-18H,5-7H2,1-2H3
• InChIKey: BTFZEASWIDSLOI-UHFFFAOYSA-N
• XLogP: 30.41
• TPSA: 287.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.39
LogP ≤ 5	30.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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 157454922) is 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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)(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(CN2CCN(CCOC)CC2)c1.CN(C)CCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.CSC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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 BTFZEASWIDSLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3.C25H17BrClF3N2O2.C25H26ClN5O3.C22H26ClN3O.C16H21ClN2.C15H19ClN2S/c1-3-36-28(34)33-10-9-23-24-18-22(29)7-8-25(24)30-26(23)27(33)21-6-4-5-20(17-21)19-32-13-11-31(12-14-32)15-16-35-2;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;1-26(2)12-3-13-27-17-7-4-15(5-8-17)21-22-18(10-11-24-21)19-14-16(23)6-9-20(19)25-22;1-16(2,3)9-14-15-11(6-7-18-14)12-8-10(17)4-5-13(12)19-15;1-9(19-2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15/h4-8,17-18,27,30H,3,9-16,19H2,1-2H3;1-10,13,23,31H,11-12H2;4-9,11,14,16,24,28H,2-3,10,12-13,15H2,1H3;4-9,14,21,24-25H,3,10-13H2,1-2H3;4-5,8,14,18-19H,6-7,9H2,1-3H3;3-4,8-9,14,17-18H,5-7H2,1-2H3.

What are the key properties of 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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 2496.39 g/mol, XLogP of 30.41, 26 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(2-methylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;3-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylpropan-1-amine;ethyl 6-chloro-1-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]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 157454922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).