ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate

C15H16F2INO3 — CID 132820572

IUPACethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)CC1(C)C(=O)N(C)c2ccc(I)cc21
InChIInChI=1S/C15H16F2INO3/c1-4-22-13(21)15(16,17)8-14(2)10-7-9(18)5-6-11(10)19(3)12(14)20/h5-7H,4,8H2,1-3H3
InChIKeySBDDAAADHCDFBF-UHFFFAOYSA-N
MW423.20 g/mol
LogP3.11
Rot. Bonds4

About ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate

ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate (PubChem CID 132820572) has the molecular formula C15H16F2INO3 and a molecular weight of 423.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate
PubChem CID132820572
Molecular FormulaC15H16F2INO3
Molecular Weight423.20 g/mol
Exact Mass423.01
IUPAC Nameethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)CC1(C)C(=O)N(C)c2ccc(I)cc21
InChIInChI=1S/C15H16F2INO3/c1-4-22-13(21)15(16,17)8-14(2)10-7-9(18)5-6-11(10)19(3)12(14)20/h5-7H,4,8H2,1-3H3
InChIKeySBDDAAADHCDFBF-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
CID 175471699
(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one
CID 139193816
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
CID 56945773
methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate
CID 53247966
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
3-fluoro-5-iodo-1-methyl-2-oxo-N-prop-2-enylindole-3-carboxamide
CID 134962924
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl (3S)-3-[(1-cyanocyclohexyl)methyl]-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 134841826
(3R)-3-ethyl-5-(4-fluorophenyl)-1,3-dimethylindol-2-one
CID 53327849
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
1,3-dimethyl-3-(nitromethyl)-5-(trifluoromethyl)indol-2-one
CID 102357531
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853136

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate (CID 132820572) is ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate is CCOC(=O)C(F)(F)CC1(C)C(=O)N(C)c2ccc(I)cc21.
What is the InChIKey of ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate?
The InChIKey is SBDDAAADHCDFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2INO3/c1-4-22-13(21)15(16,17)8-14(2)10-7-9(18)5-6-11(10)19(3)12(14)20/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate?
ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate has a molecular weight of 423.20 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate is sourced from PubChem (CID 132820572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).