tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate

C34H41ClFN3O3 — CID 167232656

About tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate

tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate (PubChem CID 167232656) has the molecular formula C34H41ClFN3O3 and a molecular weight of 594.17 g/mol. Its IUPAC name is tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
• PubChem CID: 167232656
• Molecular Formula: C34H41ClFN3O3
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.28
• IUPAC Name: tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
• SMILES: CCc1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCNCC3)c12
• InChI: InChI=1S/C34H41ClFN3O3/c1-5-25-29(35)14-13-28-27(9-7-21-41-30-10-6-8-23-22-24(36)11-12-26(23)30)32(33(40)42-34(2,3)4)39(31(25)28)20-19-38-17-15-37-16-18-38/h6,8,10-14,22,37H,5,7,9,15-21H2,1-4H3
• InChIKey: REVLDGHVYMHZAC-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate (CID 167232656) is tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate is CCc1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCNCC3)c12.

What is the InChIKey of tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

The InChIKey is REVLDGHVYMHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClFN3O3/c1-5-25-29(35)14-13-28-27(9-7-21-41-30-10-6-8-23-22-24(36)11-12-26(23)30)32(33(40)42-34(2,3)4)39(31(25)28)20-19-38-17-15-37-16-18-38/h6,8,10-14,22,37H,5,7,9,15-21H2,1-4H3.

What are the key properties of tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate has a molecular weight of 594.17 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate is sourced from PubChem (CID 167232656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).