sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

C23H20N5NaO4 — CID 158453030

IUPACsodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)[O-])c3)no2)ccc1O[C@H](C)CC.[Na+]
InChIInChI=1S/C23H21N5O4.Na/c1-4-14(2)31-20-8-6-16(12-18(20)24-3)23-26-22(27-32-23)15-5-7-19-17(11-15)13-25-28(19)10-9-21(29)30;/h5-8,11-14H,4,9-10H2,1-2H3,(H,29,30);/q;+1/p-1/t14-;/m1./s1
InChIKeyBESFUYWGZITHTJ-PFEQFJNWSA-M
MW453.43 g/mol
LogP0.63
Rot. Bonds8

About sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (PubChem CID 158453030) has the molecular formula C23H20N5NaO4 and a molecular weight of 453.43 g/mol. Its IUPAC name is sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
PubChem CID158453030
Molecular FormulaC23H20N5NaO4
Molecular Weight453.43 g/mol
Exact Mass453.14
IUPAC Namesodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)[O-])c3)no2)ccc1O[C@H](C)CC.[Na+]
InChIInChI=1S/C23H21N5O4.Na/c1-4-14(2)31-20-8-6-16(12-18(20)24-3)23-26-22(27-32-23)15-5-7-19-17(11-15)13-25-28(19)10-9-21(29)30;/h5-8,11-14H,4,9-10H2,1-2H3,(H,29,30);/q;+1/p-1/t14-;/m1./s1
InChIKeyBESFUYWGZITHTJ-PFEQFJNWSA-M
XLogP0.63
TPSA110.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The IUPAC name of sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (CID 158453030) is sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.
What is the SMILES notation for sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The canonical SMILES for sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is [C-]#[N+]c1cc(-c2nc(-c3ccc4c(cnn4CCC(=O)[O-])c3)no2)ccc1O[C@H](C)CC.[Na+].
What is the InChIKey of sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The InChIKey is BESFUYWGZITHTJ-PFEQFJNWSA-M. The full InChI is InChI=1S/C23H21N5O4.Na/c1-4-14(2)31-20-8-6-16(12-18(20)24-3)23-26-22(27-32-23)15-5-7-19-17(11-15)13-25-28(19)10-9-21(29)30;/h5-8,11-14H,4,9-10H2,1-2H3,(H,29,30);/q;+1/p-1/t14-;/m1./s1.
What are the key properties of sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate has a molecular weight of 453.43 g/mol, XLogP of 0.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[5-[4-[(2R)-butan-2-yl]oxy-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is sourced from PubChem (CID 158453030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).