2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide

C28H30N2O3S — CID 55535580

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide (PubChem CID 55535580) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide
• PubChem CID: 55535580
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide
• SMILES: CC(OCCCNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1ccccc1
• InChI: InChI=1S/C28H30N2O3S/c1-21(22-10-3-2-4-11-22)33-19-9-17-29-28(32)24-13-6-8-15-26(24)34-20-27(31)30-18-16-23-12-5-7-14-25(23)30/h2-8,10-15,21H,9,16-20H2,1H3,(H,29,32)
• InChIKey: ZJENJFCXAKDEEL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide (CID 55535580) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide is CC(OCCCNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1ccccc1.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide?

The InChIKey is ZJENJFCXAKDEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-21(22-10-3-2-4-11-22)33-19-9-17-29-28(32)24-13-6-8-15-26(24)34-20-27(31)30-18-16-23-12-5-7-14-25(23)30/h2-8,10-15,21H,9,16-20H2,1H3,(H,29,32).

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide has a molecular weight of 474.63 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide is sourced from PubChem (CID 55535580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).