(4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C32H33Cl2N3O5S — CID 155000611

About (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 155000611) has the molecular formula C32H33Cl2N3O5S and a molecular weight of 642.61 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 155000611
• Molecular Formula: C32H33Cl2N3O5S
• Molecular Weight: 642.61 g/mol
• Exact Mass: 641.15
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C32H33Cl2N3O5S/c1-2-19-43(39,40)36-16-13-26(14-17-36)41-24-8-3-21(4-9-24)31-30-27(28-20-23(34)7-12-29(28)35-30)15-18-37(31)32(38)42-25-10-5-22(33)6-11-25/h3-12,20,26,31,35H,2,13-19H2,1H3
• InChIKey: JPQWLUCOWBBRFH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 91.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 155000611) is (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCCS(=O)(=O)N1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is JPQWLUCOWBBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O5S/c1-2-19-43(39,40)36-16-13-26(14-17-36)41-24-8-3-21(4-9-24)31-30-27(28-20-23(34)7-12-29(28)35-30)15-18-37(31)32(38)42-25-10-5-22(33)6-11-25/h3-12,20,26,31,35H,2,13-19H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 642.61 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-(1-propylsulfonylpiperidin-4-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 155000611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).