5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole

C28H36ClN3O2 — CID 175223781

About 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole

5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole (PubChem CID 175223781) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole.

Molecular Properties

• Compound Name: 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole
• PubChem CID: 175223781
• Molecular Formula: C28H36ClN3O2
• Molecular Weight: 482.07 g/mol
• Exact Mass: 481.25
• IUPAC Name: 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole
• SMILES: CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(N4CCCCC4Cl)CC3)cc12
• InChI: InChI=1S/C28H36ClN3O2/c1-4-22-23-17-20(19-12-15-31(16-13-19)32-14-6-5-7-27(32)29)8-10-24(23)30-28(22)21-9-11-25(33-2)26(18-21)34-3/h8-11,17-19,27,30H,4-7,12-16H2,1-3H3
• InChIKey: BUMRHQIYFOUNCS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.07
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole?

The IUPAC name of 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole (CID 175223781) is 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole.

What is the SMILES notation for 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole?

The canonical SMILES for 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(N4CCCCC4Cl)CC3)cc12.

What is the InChIKey of 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole?

The InChIKey is BUMRHQIYFOUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-4-22-23-17-20(19-12-15-31(16-13-19)32-14-6-5-7-27(32)29)8-10-24(23)30-28(22)21-9-11-25(33-2)26(18-21)34-3/h8-11,17-19,27,30H,4-7,12-16H2,1-3H3.

What are the key properties of 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole?

5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole has a molecular weight of 482.07 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole is sourced from PubChem (CID 175223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).