ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate

C16H16F2N2O3 — CID 132820575

IUPACethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1(C)C(=O)N(C)c2ccc(C#N)cc21
InChIInChI=1S/C16H16F2N2O3/c1-4-23-14(22)16(17,18)9-15(2)11-7-10(8-19)5-6-12(11)20(3)13(15)21/h5-7H,4,9H2,1-3H3
InChIKeyHKSXESAAVRDDMY-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.38
Rot. Bonds4

About ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate

ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate (PubChem CID 132820575) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate
PubChem CID132820575
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Nameethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1(C)C(=O)N(C)c2ccc(C#N)cc21
InChIInChI=1S/C16H16F2N2O3/c1-4-23-14(22)16(17,18)9-15(2)11-7-10(8-19)5-6-12(11)20(3)13(15)21/h5-7H,4,9H2,1-3H3
InChIKeyHKSXESAAVRDDMY-UHFFFAOYSA-N
XLogP2.38
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate (CID 132820575) is ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CC1(C)C(=O)N(C)c2ccc(C#N)cc21.
What is the InChIKey of ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate?
The InChIKey is HKSXESAAVRDDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-4-23-14(22)16(17,18)9-15(2)11-7-10(8-19)5-6-12(11)20(3)13(15)21/h5-7H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate?
ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate has a molecular weight of 322.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 132820575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).