2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C26H36N4O3 — CID 121257008

IUPAC2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCn1cc(-c2noc(C3CCCN3C(=O)O)n2)c2ccccc21
InChIInChI=1S/C26H36N4O3/c1-2-3-4-5-6-7-8-9-12-17-29-19-21(20-14-10-11-15-22(20)29)24-27-25(33-28-24)23-16-13-18-30(23)26(31)32/h10-11,14-15,19,23H,2-9,12-13,16-18H2,1H3,(H,31,32)
InChIKeyIGMQZTMXCSBOLD-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.04
Rot. Bonds12

About 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 121257008) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID121257008
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCn1cc(-c2noc(C3CCCN3C(=O)O)n2)c2ccccc21
InChIInChI=1S/C26H36N4O3/c1-2-3-4-5-6-7-8-9-12-17-29-19-21(20-14-10-11-15-22(20)29)24-27-25(33-28-24)23-16-13-18-30(23)26(31)32/h10-11,14-15,19,23H,2-9,12-13,16-18H2,1H3,(H,31,32)
InChIKeyIGMQZTMXCSBOLD-UHFFFAOYSA-N
XLogP7.04
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 121257008) is 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is CCCCCCCCCCCn1cc(-c2noc(C3CCCN3C(=O)O)n2)c2ccccc21.
What is the InChIKey of 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IGMQZTMXCSBOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-2-3-4-5-6-7-8-9-12-17-29-19-21(20-14-10-11-15-22(20)29)24-27-25(33-28-24)23-16-13-18-30(23)26(31)32/h10-11,14-15,19,23H,2-9,12-13,16-18H2,1H3,(H,31,32).
What are the key properties of 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 452.60 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121257008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).