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

C38H44ClN3O6S — CID 19803067

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

1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 19803067) has the molecular formula C38H44ClN3O6S and a molecular weight of 706.30 g/mol. Its IUPAC name is 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 19803067
• Molecular Formula: C38H44ClN3O6S
• Molecular Weight: 706.30 g/mol
• Exact Mass: 705.26
• IUPAC Name: 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)OC(C)CSCC(=O)NCCCOc1cccc(CN3CCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C38H44ClN3O6S/c1-26(24-49-25-36(43)40-16-7-19-47-32-9-6-8-28(20-32)23-41-17-4-5-18-41)48-37(44)22-33-27(2)42(35-15-14-31(46-3)21-34(33)35)38(45)29-10-12-30(39)13-11-29/h6,8-15,20-21,26H,4-5,7,16-19,22-25H2,1-3H3,(H,40,43)
• InChIKey: JILSYDDQIZMISH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.30
LogP ≤ 5	6.69
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 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 19803067) is 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

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

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

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

The InChIKey is JILSYDDQIZMISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O6S/c1-26(24-49-25-36(43)40-16-7-19-47-32-9-6-8-28(20-32)23-41-17-4-5-18-41)48-37(44)22-33-27(2)42(35-15-14-31(46-3)21-34(33)35)38(45)29-10-12-30(39)13-11-29/h6,8-15,20-21,26H,4-5,7,16-19,22-25H2,1-3H3,(H,40,43).

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

1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 706.30 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylpropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 19803067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).