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

C22H26F3N3O3S — CID 25196038

IUPACethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CSC(c2cc3cc(OC(F)(F)F)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C22H26F3N3O3S/c1-2-30-19(29)8-7-15-12-32-21(27-15)18-10-13-9-16(31-22(23,24)25)11-17(20(13)28-18)26-14-5-3-4-6-14/h9-11,14-15,26,28H,2-8,12H2,1H3/t15-/m1/s1
InChIKeyPAAZDMQPBVIYMF-OAHLLOKOSA-N
MW469.53 g/mol
LogP5.63
Rot. Bonds8

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

ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate (PubChem CID 25196038) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
PubChem CID25196038
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Nameethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CSC(c2cc3cc(OC(F)(F)F)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C22H26F3N3O3S/c1-2-30-19(29)8-7-15-12-32-21(27-15)18-10-13-9-16(31-22(23,24)25)11-17(20(13)28-18)26-14-5-3-4-6-14/h9-11,14-15,26,28H,2-8,12H2,1H3/t15-/m1/s1
InChIKeyPAAZDMQPBVIYMF-OAHLLOKOSA-N
XLogP5.63
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate (CID 25196038) is ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate is CCOC(=O)CC[C@@H]1CSC(c2cc3cc(OC(F)(F)F)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The InChIKey is PAAZDMQPBVIYMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-2-30-19(29)8-7-15-12-32-21(27-15)18-10-13-9-16(31-22(23,24)25)11-17(20(13)28-18)26-14-5-3-4-6-14/h9-11,14-15,26,28H,2-8,12H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate has a molecular weight of 469.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-2-[7-(cyclopentylamino)-5-(trifluoromethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 25196038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).