tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate

C28H30N4O4 — CID 67025232

IUPACtert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)OC(C)(C)C)cn(C)c34)no2)cc1C#N
InChIInChI=1S/C28H30N4O4/c1-17(2)34-23-12-10-18(14-20(23)15-29)27-30-26(31-36-27)22-9-7-8-21-19(16-32(6)25(21)22)11-13-24(33)35-28(3,4)5/h7-10,12,14,16-17H,11,13H2,1-6H3
InChIKeyRAJZHPRMVGXVKM-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate

tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate (PubChem CID 67025232) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
PubChem CID67025232
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nametert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)OC(C)(C)C)cn(C)c34)no2)cc1C#N
InChIInChI=1S/C28H30N4O4/c1-17(2)34-23-12-10-18(14-20(23)15-29)27-30-26(31-36-27)22-9-7-8-21-19(16-32(6)25(21)22)11-13-24(33)35-28(3,4)5/h7-10,12,14,16-17H,11,13H2,1-6H3
InChIKeyRAJZHPRMVGXVKM-UHFFFAOYSA-N
XLogP5.83
TPSA103.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate (CID 67025232) is tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)OC(C)(C)C)cn(C)c34)no2)cc1C#N.
What is the InChIKey of tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
The InChIKey is RAJZHPRMVGXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-17(2)34-23-12-10-18(14-20(23)15-29)27-30-26(31-36-27)22-9-7-8-21-19(16-32(6)25(21)22)11-13-24(33)35-28(3,4)5/h7-10,12,14,16-17H,11,13H2,1-6H3.
What are the key properties of tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate has a molecular weight of 486.57 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate is sourced from PubChem (CID 67025232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).