ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate

C22H24F3NO2 — CID 170001140

IUPACethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESCCOC(=O)CC(N)c1c(F)c2c(c(-c3c(C)cc(F)cc3C)c1F)CCC2
InChIInChI=1S/C22H24F3NO2/c1-4-28-17(27)10-16(26)20-21(24)15-7-5-6-14(15)19(22(20)25)18-11(2)8-13(23)9-12(18)3/h8-9,16H,4-7,10,26H2,1-3H3
InChIKeyIWKKYNLAQXCJIP-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.83
Rot. Bonds5

About ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate

ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate (PubChem CID 170001140) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate
PubChem CID170001140
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Nameethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESCCOC(=O)CC(N)c1c(F)c2c(c(-c3c(C)cc(F)cc3C)c1F)CCC2
InChIInChI=1S/C22H24F3NO2/c1-4-28-17(27)10-16(26)20-21(24)15-7-5-6-14(15)19(22(20)25)18-11(2)8-13(23)9-12(18)3/h8-9,16H,4-7,10,26H2,1-3H3
InChIKeyIWKKYNLAQXCJIP-UHFFFAOYSA-N
XLogP4.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate?
The IUPAC name of ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate (CID 170001140) is ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate is CCOC(=O)CC(N)c1c(F)c2c(c(-c3c(C)cc(F)cc3C)c1F)CCC2.
What is the InChIKey of ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate?
The InChIKey is IWKKYNLAQXCJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-4-28-17(27)10-16(26)20-21(24)15-7-5-6-14(15)19(22(20)25)18-11(2)8-13(23)9-12(18)3/h8-9,16H,4-7,10,26H2,1-3H3.
What are the key properties of ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate?
ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate has a molecular weight of 391.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[4,6-difluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoate is sourced from PubChem (CID 170001140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).