2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C37H42ClN3O8S — CID 19803065

About 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 19803065) has the molecular formula C37H42ClN3O8S and a molecular weight of 724.28 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 19803065
• Molecular Formula: C37H42ClN3O8S
• Molecular Weight: 724.28 g/mol
• Exact Mass: 723.24
• IUPAC Name: 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCCS(=O)(=O)CC(=O)NCCCOc1cccc(CN3CCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C37H42ClN3O8S/c1-26-32(33-22-30(47-2)13-14-34(33)41(26)37(44)28-9-11-29(38)12-10-28)23-36(43)49-19-20-50(45,46)25-35(42)39-15-6-18-48-31-8-5-7-27(21-31)24-40-16-3-4-17-40/h5,7-14,21-22H,3-4,6,15-20,23-25H2,1-2H3,(H,39,42)
• InChIKey: FIHXURKOFMIKOB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.28
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 19803065) is 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCS(=O)(=O)CC(=O)NCCCOc1cccc(CN3CCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is FIHXURKOFMIKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O8S/c1-26-32(33-22-30(47-2)13-14-34(33)41(26)37(44)28-9-11-29(38)12-10-28)23-36(43)49-19-20-50(45,46)25-35(42)39-15-6-18-48-31-8-5-7-27(21-31)24-40-16-3-4-17-40/h5,7-14,21-22H,3-4,6,15-20,23-25H2,1-2H3,(H,39,42).

What are the key properties of 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 724.28 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 19803065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).