(4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C₁₃₁H₁₃₄Cl₄F₄N₁₆O₁₂ — CID 158083961

About (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158083961) has the molecular formula C₁₃₁H₁₃₄Cl₄F₄N₁₆O₁₂ and a molecular weight of 2342.42 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158083961
• Molecular Formula: C₁₃₁H₁₃₄Cl₄F₄N₁₆O₁₂
• Molecular Weight: 2342.42 g/mol
• Exact Mass: 2338.91
• IUPAC Name: (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CN1CCN(CCCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1
• InChI: InChI=1S/C34H35ClFN5O3.C33H36ClFN4O3.C33H35ClFN3O3.C31H28ClFN4O3/c35-25-6-13-31-30(22-25)29-14-19-41(34(42)44-28-11-7-26(36)8-12-28)33(32(29)39-31)24-4-9-27(10-5-24)43-21-2-1-15-37-16-3-18-40-20-17-38-23-40;1-37-17-19-38(20-18-37)15-2-3-21-41-26-9-4-23(5-10-26)32-31-28(29-22-24(34)6-13-30(29)36-31)14-16-39(32)33(40)42-27-11-7-25(35)8-12-27;34-24-8-15-30-29(22-24)28-16-20-38(33(39)41-27-13-9-25(35)10-14-27)32(31(28)36-30)23-6-11-26(12-7-23)40-21-5-4-19-37-17-2-1-3-18-37;32-22-5-12-28-27(19-22)26-13-16-37(31(38)40-25-10-6-23(33)7-11-25)30(29(26)35-28)21-3-8-24(9-4-21)39-18-2-1-15-36-17-14-34-20-36/h4-13,17,20,22-23,33,37,39H,1-3,14-16,18-19,21H2;4-13,22,32,36H,2-3,14-21H2,1H3;6-15,22,32,36H,1-5,16-21H2;3-12,14,17,19-20,30,35H,1-2,13,15-16,18H2
• InChIKey: FNHDMVLAGOFVJU-UHFFFAOYSA-N
• XLogP: 28.57
• TPSA: 275.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.42
LogP ≤ 5	28.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158083961) is (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CN1CCN(CCCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCCn2ccnc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.

What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is FNHDMVLAGOFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN5O3.C33H36ClFN4O3.C33H35ClFN3O3.C31H28ClFN4O3/c35-25-6-13-31-30(22-25)29-14-19-41(34(42)44-28-11-7-26(36)8-12-28)33(32(29)39-31)24-4-9-27(10-5-24)43-21-2-1-15-37-16-3-18-40-20-17-38-23-40;1-37-17-19-38(20-18-37)15-2-3-21-41-26-9-4-23(5-10-26)32-31-28(29-22-24(34)6-13-30(29)36-31)14-16-39(32)33(40)42-27-11-7-25(35)8-12-27;34-24-8-15-30-29(22-24)28-16-20-38(33(39)41-27-13-9-25(35)10-14-27)32(31(28)36-30)23-6-11-26(12-7-23)40-21-5-4-19-37-17-2-1-3-18-37;32-22-5-12-28-27(19-22)26-13-16-37(31(38)40-25-10-6-23(33)7-11-25)30(29(26)35-28)21-3-8-24(9-4-21)39-18-2-1-15-36-17-14-34-20-36/h4-13,17,20,22-23,33,37,39H,1-3,14-16,18-19,21H2;4-13,22,32,36H,2-3,14-21H2,1H3;6-15,22,32,36H,1-5,16-21H2;3-12,14,17,19-20,30,35H,1-2,13,15-16,18H2.

What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2342.42 g/mol, XLogP of 28.57, 36 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158083961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158083961 — identifiers, structure, computed properties (public domain)

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