[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate

C25H29N3O7S2 — CID 91608745

IUPAC[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate
SMILESCCCC(=O)OC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC(C)COC)c3[nH]2)S1
InChIInChI=1S/C25H29N3O7S2/c1-5-6-22(29)35-23-13-27-25(36-23)19-10-16-9-18(11-20(24(16)28-19)33-15(2)14-32-3)34-17-7-8-21(26-12-17)37(4,30)31/h7-12,15,23,28H,5-6,13-14H2,1-4H3
InChIKeyXDAWUSUNTTXWCS-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.34
Rot. Bonds11

About [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate

[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate (PubChem CID 91608745) has the molecular formula C25H29N3O7S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate.

Molecular Properties

Compound Name[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate
PubChem CID91608745
Molecular FormulaC25H29N3O7S2
Molecular Weight547.66 g/mol
Exact Mass547.14
IUPAC Name[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate
SMILESCCCC(=O)OC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC(C)COC)c3[nH]2)S1
InChIInChI=1S/C25H29N3O7S2/c1-5-6-22(29)35-23-13-27-25(36-23)19-10-16-9-18(11-20(24(16)28-19)33-15(2)14-32-3)34-17-7-8-21(26-12-17)37(4,30)31/h7-12,15,23,28H,5-6,13-14H2,1-4H3
InChIKeyXDAWUSUNTTXWCS-UHFFFAOYSA-N
XLogP4.34
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
The IUPAC name of [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate (CID 91608745) is [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate.
What is the SMILES notation for [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
The canonical SMILES for [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate is CCCC(=O)OC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC(C)COC)c3[nH]2)S1.
What is the InChIKey of [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
The InChIKey is XDAWUSUNTTXWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S2/c1-5-6-22(29)35-23-13-27-25(36-23)19-10-16-9-18(11-20(24(16)28-19)33-15(2)14-32-3)34-17-7-8-21(26-12-17)37(4,30)31/h7-12,15,23,28H,5-6,13-14H2,1-4H3.
What are the key properties of [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
[2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate has a molecular weight of 547.66 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(1-methoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate is sourced from PubChem (CID 91608745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).