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

C39H46ClN3O8S — CID 57095013

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid (PubChem CID 57095013) has the molecular formula C39H46ClN3O8S and a molecular weight of 752.33 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid
• PubChem CID: 57095013
• Molecular Formula: C39H46ClN3O8S
• Molecular Weight: 752.33 g/mol
• Exact Mass: 751.27
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid
• SMILES: COc1ccc2c(c1)c(C(CCCS(=O)(=O)CC(=O)NCCCOc1cccc(CN3CCCCC3)c1)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C39H46ClN3O8S/c1-27-37(34-24-31(50-2)16-17-35(34)43(27)38(45)29-12-14-30(40)15-13-29)33(39(46)47)11-7-22-52(48,49)26-36(44)41-18-8-21-51-32-10-6-9-28(23-32)25-42-19-4-3-5-20-42/h6,9-10,12-17,23-24,33H,3-5,7-8,11,18-22,25-26H2,1-2H3,(H,41,44)(H,46,47)
• InChIKey: OLCOLUVNCBKEBB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.33
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid (CID 57095013) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid.

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

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

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

The InChIKey is OLCOLUVNCBKEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN3O8S/c1-27-37(34-24-31(50-2)16-17-35(34)43(27)38(45)29-12-14-30(40)15-13-29)33(39(46)47)11-7-22-52(48,49)26-36(44)41-18-8-21-51-32-10-6-9-28(23-32)25-42-19-4-3-5-20-42/h6,9-10,12-17,23-24,33H,3-5,7-8,11,18-22,25-26H2,1-2H3,(H,41,44)(H,46,47).

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid has a molecular weight of 752.33 g/mol, XLogP of 6.23, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-5-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfonylpentanoic acid is sourced from PubChem (CID 57095013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).