2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

C25H27N3O5S — CID 58081002

IUPAC2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCc1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1
InChIInChI=1S/C25H27N3O5S/c1-2-16-3-4-18(13-26-16)32-19-9-15-10-21(25-27-14-20(34-25)12-23(29)30)28-24(15)22(11-19)33-17-5-7-31-8-6-17/h3-4,9-11,13,17,20,28H,2,5-8,12,14H2,1H3,(H,29,30)
InChIKeyBWEMSUBSEPMULW-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.81
Rot. Bonds8

About 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 58081002) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
PubChem CID58081002
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCCc1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1
InChIInChI=1S/C25H27N3O5S/c1-2-16-3-4-18(13-26-16)32-19-9-15-10-21(25-27-14-20(34-25)12-23(29)30)28-24(15)22(11-19)33-17-5-7-31-8-6-17/h3-4,9-11,13,17,20,28H,2,5-8,12,14H2,1H3,(H,29,30)
InChIKeyBWEMSUBSEPMULW-UHFFFAOYSA-N
XLogP4.81
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 58081002) is 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CCc1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)O)S4)cc3c2)cn1.
What is the InChIKey of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The InChIKey is BWEMSUBSEPMULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-2-16-3-4-18(13-26-16)32-19-9-15-10-21(25-27-14-20(34-25)12-23(29)30)28-24(15)22(11-19)33-17-5-7-31-8-6-17/h3-4,9-11,13,17,20,28H,2,5-8,12,14H2,1H3,(H,29,30).
What are the key properties of 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(6-ethyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 58081002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).