6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

C75H68BrCl3N12O5S — CID 159362640

About 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate

6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (PubChem CID 159362640) has the molecular formula C75H68BrCl3N12O5S and a molecular weight of 1435.78 g/mol. Its IUPAC name is 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate.

Molecular Properties

• Compound Name: 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• PubChem CID: 159362640
• Molecular Formula: C75H68BrCl3N12O5S
• Molecular Weight: 1435.78 g/mol
• Exact Mass: 1432.34
• IUPAC Name: 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate
• SMILES: Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCCCn2ccnc2)cc1.O=C(OCn1ccnc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1
• InChI: InChI=1S/C28H27ClN6O3.C24H18BrClN2OS.C23H23ClN4O/c29-21-4-7-25-24(16-21)23-8-12-35(28(36)38-19-34-14-10-31-18-34)27(26(23)32-25)20-2-5-22(6-3-20)37-15-1-11-33-13-9-30-17-33;25-16-8-6-15(7-9-16)23-22-19(20-14-17(26)10-11-21(20)27-22)12-13-28(23)24(30)29-18-4-2-1-3-5-18;24-17-4-7-21-20(14-17)19-8-9-26-22(23(19)27-21)16-2-5-18(6-3-16)29-13-1-11-28-12-10-25-15-28/h2-7,9-10,13-14,16-18,27,32H,1,8,11-12,15,19H2;1-11,14,23,27H,12-13H2;2-7,10,12,14-15,22,26-27H,1,8-9,11,13H2
• InChIKey: LISRJRDRCYDQLQ-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 173.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.78
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The IUPAC name of 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate (CID 159362640) is 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate.

What is the SMILES notation for 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The canonical SMILES for 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCCCn2ccnc2)cc1.O=C(OCn1ccnc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.S=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Br)cc1.

What is the InChIKey of 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

The InChIKey is LISRJRDRCYDQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3.C24H18BrClN2OS.C23H23ClN4O/c29-21-4-7-25-24(16-21)23-8-12-35(28(36)38-19-34-14-10-31-18-34)27(26(23)32-25)20-2-5-22(6-3-20)37-15-1-11-33-13-9-30-17-33;25-16-8-6-15(7-9-16)23-22-19(20-14-17(26)10-11-21(20)27-22)12-13-28(23)24(30)29-18-4-2-1-3-5-18;24-17-4-7-21-20(14-17)19-8-9-26-22(23(19)27-21)16-2-5-18(6-3-16)29-13-1-11-28-12-10-25-15-28/h2-7,9-10,13-14,16-18,27,32H,1,8,11-12,15,19H2;1-11,14,23,27H,12-13H2;2-7,10,12,14-15,22,26-27H,1,8-9,11,13H2.

What are the key properties of 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate?

6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate has a molecular weight of 1435.78 g/mol, XLogP of 17.04, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;imidazol-1-ylmethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;O-phenyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioate is sourced from PubChem (CID 159362640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).