ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate

C25H27N5O4 — CID 147980741

IUPACethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILES[H]/N=C/c1cc(-c2nc(-c3ccc4c(cnn4CCCC(=O)OCC)c3)no2)ccc1OC(C)C
InChIInChI=1S/C25H27N5O4/c1-4-32-23(31)6-5-11-30-21-9-7-17(12-20(21)15-27-30)24-28-25(34-29-24)18-8-10-22(33-16(2)3)19(13-18)14-26/h7-10,12-16,26H,4-6,11H2,1-3H3/b26-14+
InChIKeyITEBXJWOPXVHMV-VULFUBBASA-N
MW461.52 g/mol
LogP4.88
Rot. Bonds10

About ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate

ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (PubChem CID 147980741) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
PubChem CID147980741
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Nameethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILES[H]/N=C/c1cc(-c2nc(-c3ccc4c(cnn4CCCC(=O)OCC)c3)no2)ccc1OC(C)C
InChIInChI=1S/C25H27N5O4/c1-4-32-23(31)6-5-11-30-21-9-7-17(12-20(21)15-27-30)24-28-25(34-29-24)18-8-10-22(33-16(2)3)19(13-18)14-26/h7-10,12-16,26H,4-6,11H2,1-3H3/b26-14+
InChIKeyITEBXJWOPXVHMV-VULFUBBASA-N
XLogP4.88
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (CID 147980741) is ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is [H]/N=C/c1cc(-c2nc(-c3ccc4c(cnn4CCCC(=O)OCC)c3)no2)ccc1OC(C)C.
What is the InChIKey of ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The InChIKey is ITEBXJWOPXVHMV-VULFUBBASA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-32-23(31)6-5-11-30-21-9-7-17(12-20(21)15-27-30)24-28-25(34-29-24)18-8-10-22(33-16(2)3)19(13-18)14-26/h7-10,12-16,26H,4-6,11H2,1-3H3/b26-14+.
What are the key properties of ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate has a molecular weight of 461.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-(3-methanimidoyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is sourced from PubChem (CID 147980741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).