(4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C64H66Cl3FN8O7 — CID 157071329

About (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157071329) has the molecular formula C64H66Cl3FN8O7 and a molecular weight of 1184.64 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157071329
• Molecular Formula: C64H66Cl3FN8O7
• Molecular Weight: 1184.64 g/mol
• Exact Mass: 1182.41
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNCCO)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1
• InChI: InChI=1S/C32H35Cl2N3O4.C32H31ClFN5O3/c33-23-7-12-26(13-8-23)41-32(39)37-18-15-27-28-21-24(34)9-14-29(28)36-30(27)31(37)22-5-10-25(11-6-22)40-20-4-2-1-3-16-35-17-19-38;33-23-7-14-29-28(19-23)27-15-17-39(32(40)42-26-12-8-24(34)9-13-26)31(30(27)37-29)22-5-10-25(11-6-22)41-18-4-2-1-3-16-38-21-35-20-36-38/h5-14,21,31,35-36,38H,1-4,15-20H2;5-14,19-21,31,37H,1-4,15-18H2
• InChIKey: ACLUHKNJSOCFOL-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 172.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.64
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157071329) is (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]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-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNCCO)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2cncn2)cc1.

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

The InChIKey is ACLUHKNJSOCFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N3O4.C32H31ClFN5O3/c33-23-7-12-26(13-8-23)41-32(39)37-18-15-27-28-21-24(34)9-14-29(28)36-30(27)31(37)22-5-10-25(11-6-22)40-20-4-2-1-3-16-35-17-19-38;33-23-7-14-29-28(19-23)27-15-17-39(32(40)42-26-12-8-24(34)9-13-26)31(30(27)37-29)22-5-10-25(11-6-22)41-18-4-2-1-3-16-38-21-35-20-36-38/h5-14,21,31,35-36,38H,1-4,15-20H2;5-14,19-21,31,37H,1-4,15-18H2.

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

(4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1184.64 g/mol, XLogP of 14.48, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157071329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).