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

C24H22N4O3 — CID 90356058

IUPACethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3cc(C#N)c4[nH]c(C)cc4c3)n2)c(C)c1
InChIInChI=1S/C24H22N4O3/c1-4-30-21(29)8-6-16-5-7-20(14(2)9-16)23-27-24(31-28-23)18-11-17-10-15(3)26-22(17)19(12-18)13-25/h5,7,9-12,26H,4,6,8H2,1-3H3
InChIKeyNCKIIUSSPSOKTI-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.87
Rot. Bonds6

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

ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate (PubChem CID 90356058) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
PubChem CID90356058
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Nameethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3cc(C#N)c4[nH]c(C)cc4c3)n2)c(C)c1
InChIInChI=1S/C24H22N4O3/c1-4-30-21(29)8-6-16-5-7-20(14(2)9-16)23-27-24(31-28-23)18-11-17-10-15(3)26-22(17)19(12-18)13-25/h5,7,9-12,26H,4,6,8H2,1-3H3
InChIKeyNCKIIUSSPSOKTI-UHFFFAOYSA-N
XLogP4.87
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate (CID 90356058) is ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate is CCOC(=O)CCc1ccc(-c2noc(-c3cc(C#N)c4[nH]c(C)cc4c3)n2)c(C)c1.
What is the InChIKey of ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
The InChIKey is NCKIIUSSPSOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-4-30-21(29)8-6-16-5-7-20(14(2)9-16)23-27-24(31-28-23)18-11-17-10-15(3)26-22(17)19(12-18)13-25/h5,7,9-12,26H,4,6,8H2,1-3H3.
What are the key properties of ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate has a molecular weight of 414.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate is sourced from PubChem (CID 90356058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).