5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole

C25H28N4O3 — CID 25110394

IUPAC5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CN5CCCC5)c4c3)no2)cc1OCC
InChIInChI=1S/C25H28N4O3/c1-3-30-22-10-8-18(14-23(22)31-4-2)25-27-24(28-32-25)17-7-9-21-20(13-17)19(15-26-21)16-29-11-5-6-12-29/h7-10,13-15,26H,3-6,11-12,16H2,1-2H3
InChIKeyRBMIMTFPFKIKRI-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.28
Rot. Bonds8

About 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole

5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole (PubChem CID 25110394) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole
PubChem CID25110394
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CN5CCCC5)c4c3)no2)cc1OCC
InChIInChI=1S/C25H28N4O3/c1-3-30-22-10-8-18(14-23(22)31-4-2)25-27-24(28-32-25)17-7-9-21-20(13-17)19(15-26-21)16-29-11-5-6-12-29/h7-10,13-15,26H,3-6,11-12,16H2,1-2H3
InChIKeyRBMIMTFPFKIKRI-UHFFFAOYSA-N
XLogP5.28
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole (CID 25110394) is 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3ccc4[nH]cc(CN5CCCC5)c4c3)no2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
The InChIKey is RBMIMTFPFKIKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-30-22-10-8-18(14-23(22)31-4-2)25-27-24(28-32-25)17-7-9-21-20(13-17)19(15-26-21)16-29-11-5-6-12-29/h7-10,13-15,26H,3-6,11-12,16H2,1-2H3.
What are the key properties of 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole has a molecular weight of 432.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 25110394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).