ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate

C24H26FN3O6S2 — CID 58237069

IUPACethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
SMILESCCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)OCC)S3)[nH]c12
InChIInChI=1S/C24H26FN3O6S2/c1-4-8-33-23-21(25)18(34-15-6-7-19(26-12-15)36(3,30)31)10-14-9-17(28-22(14)23)24-27-13-16(35-24)11-20(29)32-5-2/h6-7,9-10,12,16,28H,4-5,8,11,13H2,1-3H3
InChIKeyPTANLFZGRDGNOH-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.50
Rot. Bonds10

About ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (PubChem CID 58237069) has the molecular formula C24H26FN3O6S2 and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
PubChem CID58237069
Molecular FormulaC24H26FN3O6S2
Molecular Weight535.62 g/mol
Exact Mass535.12
IUPAC Nameethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
SMILESCCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)OCC)S3)[nH]c12
InChIInChI=1S/C24H26FN3O6S2/c1-4-8-33-23-21(25)18(34-15-6-7-19(26-12-15)36(3,30)31)10-14-9-17(28-22(14)23)24-27-13-16(35-24)11-20(29)32-5-2/h6-7,9-10,12,16,28H,4-5,8,11,13H2,1-3H3
InChIKeyPTANLFZGRDGNOH-UHFFFAOYSA-N
XLogP4.50
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (CID 58237069) is ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is CCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)OCC)S3)[nH]c12.
What is the InChIKey of ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The InChIKey is PTANLFZGRDGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O6S2/c1-4-8-33-23-21(25)18(34-15-6-7-19(26-12-15)36(3,30)31)10-14-9-17(28-22(14)23)24-27-13-16(35-24)11-20(29)32-5-2/h6-7,9-10,12,16,28H,4-5,8,11,13H2,1-3H3.
What are the key properties of ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate has a molecular weight of 535.62 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 58237069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).