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

C34H37Cl2N3O4 — CID 90881783

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

(4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90881783) has the molecular formula C34H37Cl2N3O4 and a molecular weight of 622.59 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-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-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 90881783
• Molecular Formula: C34H37Cl2N3O4
• Molecular Weight: 622.59 g/mol
• Exact Mass: 621.22
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(CO)CCN1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C34H37Cl2N3O4/c1-22(21-40)12-16-38-17-13-28(14-18-38)42-26-7-2-23(3-8-26)33-32-29(30-20-25(36)6-11-31(30)37-32)15-19-39(33)34(41)43-27-9-4-24(35)5-10-27/h2-11,20,22,28,33,37,40H,12-19,21H2,1H3
• InChIKey: JHOBWSDTDILLRV-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 78.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
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-(4-hydroxy-3-methylbutyl)piperidin-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-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90881783) is (4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-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-(4-hydroxy-3-methylbutyl)piperidin-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-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(CO)CCN1CCC(Oc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.

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

The InChIKey is JHOBWSDTDILLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N3O4/c1-22(21-40)12-16-38-17-13-28(14-18-38)42-26-7-2-23(3-8-26)33-32-29(30-20-25(36)6-11-31(30)37-32)15-19-39(33)34(41)43-27-9-4-24(35)5-10-27/h2-11,20,22,28,33,37,40H,12-19,21H2,1H3.

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

(4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 622.59 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[1-(4-hydroxy-3-methylbutyl)piperidin-4-yl]oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90881783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).