[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate

C23H21N3O4 — CID 137043215

IUPAC[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCc2c(-c3noc(-c4ccc(O)c(C#N)c4)n3)cccc21
InChIInChI=1S/C23H21N3O4/c1-23(2,3)22(28)29-19-10-8-15-16(19)5-4-6-17(15)20-25-21(30-26-20)13-7-9-18(27)14(11-13)12-24/h4-7,9,11,19,27H,8,10H2,1-3H3
InChIKeyTTYXUAYWUDUVFW-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.56
Rot. Bonds3

About [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate

[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate (PubChem CID 137043215) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
PubChem CID137043215
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCc2c(-c3noc(-c4ccc(O)c(C#N)c4)n3)cccc21
InChIInChI=1S/C23H21N3O4/c1-23(2,3)22(28)29-19-10-8-15-16(19)5-4-6-17(15)20-25-21(30-26-20)13-7-9-18(27)14(11-13)12-24/h4-7,9,11,19,27H,8,10H2,1-3H3
InChIKeyTTYXUAYWUDUVFW-UHFFFAOYSA-N
XLogP4.56
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 52938801
2-[[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-diethylacetamide
CID 137119395
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
5-[3-[(1R)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 172770735
5-[3-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341
2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 137047769
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] formate;4-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2,2-dimethylpropane
CID 144841046
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
4-[3-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344832
1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67285647

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate (CID 137043215) is [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCc2c(-c3noc(-c4ccc(O)c(C#N)c4)n3)cccc21.
What is the InChIKey of [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The InChIKey is TTYXUAYWUDUVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2,3)22(28)29-19-10-8-15-16(19)5-4-6-17(15)20-25-21(30-26-20)13-7-9-18(27)14(11-13)12-24/h4-7,9,11,19,27H,8,10H2,1-3H3.
What are the key properties of [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
[4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate has a molecular weight of 403.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-cyano-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 137043215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).