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

C22H22FN3O6S2 — CID 58237083

IUPAC2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C22H22FN3O6S2/c1-3-6-31-21-19(23)16(32-13-4-5-17(24-10-13)34(2,29)30)8-12-7-15(26-20(12)21)22-25-11-14(33-22)9-18(27)28/h4-5,7-8,10,14,26H,3,6,9,11H2,1-2H3,(H,27,28)
InChIKeyVICAWFHQFOTVOW-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.02
Rot. Bonds9

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

2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 58237083) has the molecular formula C22H22FN3O6S2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
PubChem CID58237083
Molecular FormulaC22H22FN3O6S2
Molecular Weight507.57 g/mol
Exact Mass507.09
IUPAC Name2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C22H22FN3O6S2/c1-3-6-31-21-19(23)16(32-13-4-5-17(24-10-13)34(2,29)30)8-12-7-15(26-20(12)21)22-25-11-14(33-22)9-18(27)28/h4-5,7-8,10,14,26H,3,6,9,11H2,1-2H3,(H,27,28)
InChIKeyVICAWFHQFOTVOW-UHFFFAOYSA-N
XLogP4.02
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 58237083) is 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CCCOc1c(F)c(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.
What is the InChIKey of 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VICAWFHQFOTVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6S2/c1-3-6-31-21-19(23)16(32-13-4-5-17(24-10-13)34(2,29)30)8-12-7-15(26-20(12)21)22-25-11-14(33-22)9-18(27)28/h4-5,7-8,10,14,26H,3,6,9,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 507.57 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-fluoro-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-propoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 58237083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).