4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide

C16H17FN2O3S — CID 4291033

IUPAC4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide
SMILESO=C(CCC(=O)N1CCc2cc(F)ccc21)NC1CCSC1=O
InChIInChI=1S/C16H17FN2O3S/c17-11-1-2-13-10(9-11)5-7-19(13)15(21)4-3-14(20)18-12-6-8-23-16(12)22/h1-2,9,12H,3-8H2,(H,18,20)
InChIKeyZWNSKARKWDFNII-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.64
Rot. Bonds4

About 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide

4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 4291033) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide
PubChem CID4291033
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide
SMILESO=C(CCC(=O)N1CCc2cc(F)ccc21)NC1CCSC1=O
InChIInChI=1S/C16H17FN2O3S/c17-11-1-2-13-10(9-11)5-7-19(13)15(21)4-3-14(20)18-12-6-8-23-16(12)22/h1-2,9,12H,3-8H2,(H,18,20)
InChIKeyZWNSKARKWDFNII-UHFFFAOYSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide (CID 4291033) is 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide is O=C(CCC(=O)N1CCc2cc(F)ccc21)NC1CCSC1=O.
What is the InChIKey of 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is ZWNSKARKWDFNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c17-11-1-2-13-10(9-11)5-7-19(13)15(21)4-3-14(20)18-12-6-8-23-16(12)22/h1-2,9,12H,3-8H2,(H,18,20).
What are the key properties of 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide?
4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide has a molecular weight of 336.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxo-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 4291033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).