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

C21H22N2O2S — CID 45193541

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCc2ccc(C#CCO)s2)CN1C1Cc2ccccc2C1
InChIInChI=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
InChIKeyONGYXXHNLHZCII-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.95
Rot. Bonds4

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 Name1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one
PubChem CID45193541
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-4-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCc2ccc(C#CCO)s2)CN1C1Cc2ccccc2C1
InChIInChI=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
InChIKeyONGYXXHNLHZCII-UHFFFAOYSA-N
XLogP1.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).