(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H35Cl2N3O4 — CID 155000671

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

(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 155000671) has the molecular formula C33H35Cl2N3O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 155000671
• Molecular Formula: C33H35Cl2N3O4
• Molecular Weight: 608.57 g/mol
• Exact Mass: 607.20
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COC1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C33H35Cl2N3O4/c1-40-25-13-17-37(18-14-25)16-2-20-41-26-8-3-22(4-9-26)32-31-28(29-21-24(35)7-12-30(29)36-31)15-19-38(32)33(39)42-27-10-5-23(34)6-11-27/h3-12,21,25,32,36H,2,13-20H2,1H3
• InChIKey: RYJSLAYKKYQYTN-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 155000671) is (4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.

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

The InChIKey is RYJSLAYKKYQYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O4/c1-40-25-13-17-37(18-14-25)16-2-20-41-26-8-3-22(4-9-26)32-31-28(29-21-24(35)7-12-30(29)36-31)15-19-38(32)33(39)42-27-10-5-23(34)6-11-27/h3-12,21,25,32,36H,2,13-20H2,1H3.

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

(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 608.57 g/mol, XLogP of 7.50, 8 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-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 155000671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).