ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate

C21H26FN3O2S — CID 25195832

IUPACethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CSC(c2cc3cc(F)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C21H26FN3O2S/c1-2-27-19(26)8-7-16-12-28-21(24-16)18-10-13-9-14(22)11-17(20(13)25-18)23-15-5-3-4-6-15/h9-11,15-16,23,25H,2-8,12H2,1H3/t16-/m1/s1
InChIKeyYFLJBPSBONFFGA-MRXNPFEDSA-N
MW403.52 g/mol
LogP4.87
Rot. Bonds7

About ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate

ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate (PubChem CID 25195832) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
PubChem CID25195832
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Nameethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CSC(c2cc3cc(F)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C21H26FN3O2S/c1-2-27-19(26)8-7-16-12-28-21(24-16)18-10-13-9-14(22)11-17(20(13)25-18)23-15-5-3-4-6-15/h9-11,15-16,23,25H,2-8,12H2,1H3/t16-/m1/s1
InChIKeyYFLJBPSBONFFGA-MRXNPFEDSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate (CID 25195832) is ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate is CCOC(=O)CC[C@@H]1CSC(c2cc3cc(F)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The InChIKey is YFLJBPSBONFFGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-2-27-19(26)8-7-16-12-28-21(24-16)18-10-13-9-14(22)11-17(20(13)25-18)23-15-5-3-4-6-15/h9-11,15-16,23,25H,2-8,12H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate has a molecular weight of 403.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 25195832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).