3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid

C23H24N4O4 — CID 44547607

IUPAC3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid
SMILESCc1cc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C)c34)no2)cnc1OC(C)C
InChIInChI=1S/C23H24N4O4/c1-13(2)30-22-14(3)10-16(11-24-22)23-25-21(26-31-23)18-7-5-6-17-15(8-9-19(28)29)12-27(4)20(17)18/h5-7,10-13H,8-9H2,1-4H3,(H,28,29)
InChIKeyOWNANAVXTOUUHR-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.40
Rot. Bonds7

About 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid

3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid (PubChem CID 44547607) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid
PubChem CID44547607
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid
SMILESCc1cc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C)c34)no2)cnc1OC(C)C
InChIInChI=1S/C23H24N4O4/c1-13(2)30-22-14(3)10-16(11-24-22)23-25-21(26-31-23)18-7-5-6-17-15(8-9-19(28)29)12-27(4)20(17)18/h5-7,10-13H,8-9H2,1-4H3,(H,28,29)
InChIKeyOWNANAVXTOUUHR-UHFFFAOYSA-N
XLogP4.40
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid (CID 44547607) is 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid is Cc1cc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C)c34)no2)cnc1OC(C)C.
What is the InChIKey of 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid?
The InChIKey is OWNANAVXTOUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-13(2)30-22-14(3)10-16(11-24-22)23-25-21(26-31-23)18-7-5-6-17-15(8-9-19(28)29)12-27(4)20(17)18/h5-7,10-13H,8-9H2,1-4H3,(H,28,29).
What are the key properties of 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid?
3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-3-yl]propanoic acid is sourced from PubChem (CID 44547607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).