N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

C₂₂H₂₉N₃O₅S — CID 30221065

About N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 30221065) has the molecular formula C₂₂H₂₉N₃O₅S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
• PubChem CID: 30221065
• Molecular Formula: C₂₂H₂₉N₃O₅S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.18
• IUPAC Name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C22H29N3O5S/c1-29-20-10-9-18(15-21(20)30-2)25(31(3,27)28)16-22(26)23-12-6-13-24-14-11-17-7-4-5-8-19(17)24/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,23,26)
• InChIKey: WQPDBANYKQLICC-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?

The IUPAC name of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 30221065) is N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.

What is the SMILES notation for N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?

The canonical SMILES for N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(C)(=O)=O)cc1OC.

What is the InChIKey of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?

The InChIKey is WQPDBANYKQLICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-20-10-9-18(15-21(20)30-2)25(31(3,27)28)16-22(26)23-12-6-13-24-14-11-17-7-4-5-8-19(17)24/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,23,26).

What are the key properties of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?

N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 447.56 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30221065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 30221065 — identifiers, structure, computed properties (public domain)

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