2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C26H30N4O4S — CID 55460888

About 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55460888) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
• PubChem CID: 55460888
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)CC1
• InChI: InChI=1S/C26H30N4O4S/c1-18(2)27-24(32)26(34)29-15-13-28(14-16-29)25(33)20-8-4-6-10-22(20)35-17-23(31)30-12-11-19-7-3-5-9-21(19)30/h3-10,18H,11-17H2,1-2H3,(H,27,32)
• InChIKey: LUSXLVWUAUHTJV-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55460888) is 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)CC1.

What is the InChIKey of 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?

The InChIKey is LUSXLVWUAUHTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18(2)27-24(32)26(34)29-15-13-28(14-16-29)25(33)20-8-4-6-10-22(20)35-17-23(31)30-12-11-19-7-3-5-9-21(19)30/h3-10,18H,11-17H2,1-2H3,(H,27,32).

What are the key properties of 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?

2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 494.62 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55460888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).