sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

C23H19N4NaO4 — CID 66677146

IUPACsodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)[O-])no2)cc1C#N.[Na+]
InChIInChI=1S/C23H20N4O4.Na/c1-14(2)30-20-7-6-15(12-16(20)13-24)23-25-22(26-31-23)18-4-3-5-19-17(18)8-10-27(19)11-9-21(28)29;/h3-8,10,12,14H,9,11H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyOUURPZYAYSMKEB-UHFFFAOYSA-M
MW438.42 g/mol
LogP0.16
Rot. Bonds7

About sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (PubChem CID 66677146) has the molecular formula C23H19N4NaO4 and a molecular weight of 438.42 g/mol. Its IUPAC name is sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
PubChem CID66677146
Molecular FormulaC23H19N4NaO4
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Namesodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)[O-])no2)cc1C#N.[Na+]
InChIInChI=1S/C23H20N4O4.Na/c1-14(2)30-20-7-6-15(12-16(20)13-24)23-25-22(26-31-23)18-4-3-5-19-17(18)8-10-27(19)11-9-21(28)29;/h3-8,10,12,14H,9,11H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyOUURPZYAYSMKEB-UHFFFAOYSA-M
XLogP0.16
TPSA117.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The IUPAC name of sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (CID 66677146) is sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The canonical SMILES for sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)[O-])no2)cc1C#N.[Na+].
What is the InChIKey of sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The InChIKey is OUURPZYAYSMKEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N4O4.Na/c1-14(2)30-20-7-6-15(12-16(20)13-24)23-25-22(26-31-23)18-4-3-5-19-17(18)8-10-27(19)11-9-21(28)29;/h3-8,10,12,14H,9,11H2,1-2H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate has a molecular weight of 438.42 g/mol, XLogP of 0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 66677146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).