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

C20H24FN3O2S — CID 25197049

IUPACethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CSC(c2cc3cc(F)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C20H24FN3O2S/c1-2-26-18(25)10-15-11-27-20(23-15)17-8-12-7-13(21)9-16(19(12)24-17)22-14-5-3-4-6-14/h7-9,14-15,22,24H,2-6,10-11H2,1H3/t15-/m1/s1
InChIKeyHXGLHGOHWUIOII-OAHLLOKOSA-N
MW389.50 g/mol
LogP4.48
Rot. Bonds6

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

ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 25197049) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID25197049
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Nameethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CSC(c2cc3cc(F)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C20H24FN3O2S/c1-2-26-18(25)10-15-11-27-20(23-15)17-8-12-7-13(21)9-16(19(12)24-17)22-14-5-3-4-6-14/h7-9,14-15,22,24H,2-6,10-11H2,1H3/t15-/m1/s1
InChIKeyHXGLHGOHWUIOII-OAHLLOKOSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 25197049) is ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is CCOC(=O)C[C@@H]1CSC(c2cc3cc(F)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is HXGLHGOHWUIOII-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-2-26-18(25)10-15-11-27-20(23-15)17-8-12-7-13(21)9-16(19(12)24-17)22-14-5-3-4-6-14/h7-9,14-15,22,24H,2-6,10-11H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 389.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25197049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).