(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C126H132Cl4F4N12O15 — CID 158463930

About (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158463930) has the molecular formula C126H132Cl4F4N12O15 and a molecular weight of 2272.31 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-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-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158463930
• Molecular Formula: C126H132Cl4F4N12O15
• Molecular Weight: 2272.31 g/mol
• Exact Mass: 2268.86
• IUPAC Name: (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COCCCNCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCOCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCO)cc1
• InChI: InChI=1S/C32H33ClFN3O4.C32H35ClFN3O4.C32H33ClFN3O3.C30H31ClFN3O4/c33-23-5-12-29-28(21-23)27-13-15-37(32(38)41-26-10-6-24(34)7-11-26)31(30(27)35-29)22-3-8-25(9-4-22)40-18-2-1-14-36-16-19-39-20-17-36;1-39-19-4-17-35-16-2-3-20-40-25-10-5-22(6-11-25)31-30-27(28-21-23(33)7-14-29(28)36-30)15-18-37(31)32(38)41-26-12-8-24(34)9-13-26;33-23-7-14-29-28(21-23)27-15-19-37(32(38)40-26-12-8-24(34)9-13-26)31(30(27)35-29)22-5-10-25(11-6-22)39-20-4-3-18-36-16-1-2-17-36;31-21-5-12-27-26(19-21)25-13-16-35(30(37)39-24-10-6-22(32)7-11-24)29(28(25)34-27)20-3-8-23(9-4-20)38-18-2-1-14-33-15-17-36/h3-12,21,31,35H,1-2,13-20H2;5-14,21,31,35-36H,2-4,15-20H2,1H3;5-14,21,31,35H,1-4,15-20H2;3-12,19,29,33-34,36H,1-2,13-18H2
• InChIKey: HFNBDZREFZHILO-UHFFFAOYSA-N
• XLogP: 26.70
• TPSA: 287.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.31
LogP ≤ 5	26.70
H-Bond Donors ≤ 5	7
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 (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-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-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158463930) is (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-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-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-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-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCCNCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCOCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCO)cc1.

What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HFNBDZREFZHILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O4.C32H35ClFN3O4.C32H33ClFN3O3.C30H31ClFN3O4/c33-23-5-12-29-28(21-23)27-13-15-37(32(38)41-26-10-6-24(34)7-11-26)31(30(27)35-29)22-3-8-25(9-4-22)40-18-2-1-14-36-16-19-39-20-17-36;1-39-19-4-17-35-16-2-3-20-40-25-10-5-22(6-11-25)31-30-27(28-21-23(33)7-14-29(28)36-30)15-18-37(31)32(38)41-26-12-8-24(34)9-13-26;33-23-7-14-29-28(21-23)27-15-19-37(32(38)40-26-12-8-24(34)9-13-26)31(30(27)35-29)22-5-10-25(11-6-22)39-20-4-3-18-36-16-1-2-17-36;31-21-5-12-27-26(19-21)25-13-16-35(30(37)39-24-10-6-22(32)7-11-24)29(28(25)34-27)20-3-8-23(9-4-20)38-18-2-1-14-33-15-17-36/h3-12,21,31,35H,1-2,13-20H2;5-14,21,31,35-36H,2-4,15-20H2,1H3;5-14,21,31,35H,1-4,15-20H2;3-12,19,29,33-34,36H,1-2,13-18H2.

What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2272.31 g/mol, XLogP of 26.70, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158463930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).