(4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C92H93Cl5N12O9 — CID 158595539

About (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158595539) has the molecular formula C92H93Cl5N12O9 and a molecular weight of 1688.10 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158595539
• Molecular Formula: C92H93Cl5N12O9
• Molecular Weight: 1688.10 g/mol
• Exact Mass: 1684.56
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC2CCCN(C)C2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1
• InChI: InChI=1S/C33H32Cl2N4O3.C32H31Cl2N5O3.C27H30ClN3O3/c34-24-7-12-27(13-8-24)42-33(40)39-18-15-28-29-21-25(35)9-14-30(29)37-31(28)32(39)23-5-10-26(11-6-23)41-20-4-2-1-3-17-38-19-16-36-22-38;33-23-7-12-26(13-8-23)42-32(40)39-17-15-27-28-19-24(34)9-14-29(28)37-30(27)31(39)22-5-10-25(11-6-22)41-18-4-2-1-3-16-38-21-35-20-36-38;1-3-33-27(32)31-14-12-22-23-15-20(28)8-11-24(23)29-25(22)26(31)19-6-9-21(10-7-19)34-17-18-5-4-13-30(2)16-18/h5-14,16,19,21-22,32,37H,1-4,15,17-18,20H2;5-14,19-21,31,37H,1-4,15-18H2;3,6-11,15,18,26,29H,1,4-5,12-14,16-17H2,2H3
• InChIKey: HUZDRMKGDNWEML-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 215.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.10
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158595539) is (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C=COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC2CCCN(C)C2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HUZDRMKGDNWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O3.C32H31Cl2N5O3.C27H30ClN3O3/c34-24-7-12-27(13-8-24)42-33(40)39-18-15-28-29-21-25(35)9-14-30(29)37-31(28)32(39)23-5-10-26(11-6-23)41-20-4-2-1-3-17-38-19-16-36-22-38;33-23-7-12-26(13-8-23)42-32(40)39-17-15-27-28-19-24(34)9-14-29(28)37-30(27)31(39)22-5-10-25(11-6-22)41-18-4-2-1-3-16-38-21-35-20-36-38;1-3-33-27(32)31-14-12-22-23-15-20(28)8-11-24(23)29-25(22)26(31)19-6-9-21(10-7-19)34-17-18-5-4-13-30(2)16-18/h5-14,16,19,21-22,32,37H,1-4,15,17-18,20H2;5-14,19-21,31,37H,1-4,15-18H2;3,6-11,15,18,26,29H,1,4-5,12-14,16-17H2,2H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1688.10 g/mol, XLogP of 22.08, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158595539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).