methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate

C28H25N3O4 — CID 127028347

IUPACmethyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C28H25N3O4/c1-33-27(32)10-5-15-34-23-13-11-19(12-14-23)20-6-4-7-21(16-20)28-30-26(35-31-28)17-22-18-29-25-9-3-2-8-24(22)25/h2-4,6-9,11-14,16,18,29H,5,10,15,17H2,1H3
InChIKeyNZHGQSSPEOWUFK-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.81
Rot. Bonds9

About methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate

methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate (PubChem CID 127028347) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate
PubChem CID127028347
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Namemethyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C28H25N3O4/c1-33-27(32)10-5-15-34-23-13-11-19(12-14-23)20-6-4-7-21(16-20)28-30-26(35-31-28)17-22-18-29-25-9-3-2-8-24(22)25/h2-4,6-9,11-14,16,18,29H,5,10,15,17H2,1H3
InChIKeyNZHGQSSPEOWUFK-UHFFFAOYSA-N
XLogP5.81
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate (CID 127028347) is methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate?
The InChIKey is NZHGQSSPEOWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-33-27(32)10-5-15-34-23-13-11-19(12-14-23)20-6-4-7-21(16-20)28-30-26(35-31-28)17-22-18-29-25-9-3-2-8-24(22)25/h2-4,6-9,11-14,16,18,29H,5,10,15,17H2,1H3.
What are the key properties of methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate?
methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate has a molecular weight of 467.53 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]butanoate is sourced from PubChem (CID 127028347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).