1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one

C21H22N2O2S — CID 45193541

About 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one

1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one (PubChem CID 45193541) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one
• PubChem CID: 45193541
• Molecular Formula: C21H22N2O2S
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.14
• IUPAC Name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one
• SMILES: O=C1CC(NCc2ccc(C#CCO)s2)CN1C1Cc2ccccc2C1
• InChI: InChI=1S/C21H22N2O2S/c24-9-3-6-19-7-8-20(26-19)13-22-17-12-21(25)23(14-17)18-10-15-4-1-2-5-16(15)11-18/h1-2,4-5,7-8,17-18,22,24H,9-14H2
• InChIKey: ONGYXXHNLHZCII-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one?

The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one (CID 45193541) is 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one is O=C1CC(NCc2ccc(C#CCO)s2)CN1C1Cc2ccccc2C1.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one?

The InChIKey is ONGYXXHNLHZCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-9-3-6-19-7-8-20(26-19)13-22-17-12-21(25)23(14-17)18-10-15-4-1-2-5-16(15)11-18/h1-2,4-5,7-8,17-18,22,24H,9-14H2.

What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one?

1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one has a molecular weight of 366.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 45193541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).