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

C38H44ClN3O7S — CID 19803064

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

2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 19803064) has the molecular formula C38H44ClN3O7S and a molecular weight of 722.30 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 19803064
• Molecular Formula: C38H44ClN3O7S
• Molecular Weight: 722.30 g/mol
• Exact Mass: 721.26
• IUPAC Name: 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCCS(=O)CC(=O)NCCCOc1cccc(CN3CCCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C38H44ClN3O7S/c1-27-33(34-23-31(47-2)14-15-35(34)42(27)38(45)29-10-12-30(39)13-11-29)24-37(44)49-20-21-50(46)26-36(43)40-16-7-19-48-32-9-6-8-28(22-32)25-41-17-4-3-5-18-41/h6,8-15,22-23H,3-5,7,16-21,24-26H2,1-2H3,(H,40,43)
• InChIKey: ZZNQVKGOHYMOPQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.30
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 19803064) is 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

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

The canonical SMILES for 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCS(=O)CC(=O)NCCCOc1cccc(CN3CCCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

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

The InChIKey is ZZNQVKGOHYMOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O7S/c1-27-33(34-23-31(47-2)14-15-35(34)42(27)38(45)29-10-12-30(39)13-11-29)24-37(44)49-20-21-50(46)26-36(43)40-16-7-19-48-32-9-6-8-28(22-32)25-41-17-4-3-5-18-41/h6,8-15,22-23H,3-5,7,16-21,24-26H2,1-2H3,(H,40,43).

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

2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 722.30 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfinylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 19803064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).