ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate

C25H24N4O4 — CID 67286725

IUPACethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c2cc[nH]c12
InChIInChI=1S/C25H24N4O4/c1-4-31-22(30)10-7-16-5-8-20(19-11-12-27-23(16)19)24-28-25(33-29-24)17-6-9-21(32-15(2)3)18(13-17)14-26/h5-6,8-9,11-13,15,27H,4,7,10H2,1-3H3
InChIKeyYBRVJGNJLVHVBX-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.04
Rot. Bonds8

About ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate

ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate (PubChem CID 67286725) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate
PubChem CID67286725
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Nameethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c2cc[nH]c12
InChIInChI=1S/C25H24N4O4/c1-4-31-22(30)10-7-16-5-8-20(19-11-12-27-23(16)19)24-28-25(33-29-24)17-6-9-21(32-15(2)3)18(13-17)14-26/h5-6,8-9,11-13,15,27H,4,7,10H2,1-3H3
InChIKeyYBRVJGNJLVHVBX-UHFFFAOYSA-N
XLogP5.04
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
CID 67289199
ethyl 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]propanoate
CID 67288846
ethyl 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]propanoate
CID 59146067
1-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxamide
CID 166929669
tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025232
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
CID 90356058
ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate
CID 67284102
ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
CID 138703316
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate
CID 67286325

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate (CID 67286725) is ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate is CCOC(=O)CCc1ccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c2cc[nH]c12.
What is the InChIKey of ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate?
The InChIKey is YBRVJGNJLVHVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-4-31-22(30)10-7-16-5-8-20(19-11-12-27-23(16)19)24-28-25(33-29-24)17-6-9-21(32-15(2)3)18(13-17)14-26/h5-6,8-9,11-13,15,27H,4,7,10H2,1-3H3.
What are the key properties of ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate?
ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate has a molecular weight of 444.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate is sourced from PubChem (CID 67286725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).