[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate

C29H23N3O4 — CID 142470717

IUPAC[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1=CCc2c1cccc2-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C29H23N3O4/c1-17(2)34-25-13-11-19(15-20(25)16-30)28-31-27(32-36-28)24-10-6-9-23-22(24)12-14-26(23)35-29(33)21-8-5-4-7-18(21)3/h4-11,13-15,17H,12H2,1-3H3
InChIKeyCIKMGNARYNWOFG-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.12
Rot. Bonds6

About [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate

[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate (PubChem CID 142470717) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate
PubChem CID142470717
Molecular FormulaC29H23N3O4
Molecular Weight477.52 g/mol
Exact Mass477.17
IUPAC Name[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1=CCc2c1cccc2-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C29H23N3O4/c1-17(2)34-25-13-11-19(15-20(25)16-30)28-31-27(32-36-28)24-10-6-9-23-22(24)12-14-26(23)35-29(33)21-8-5-4-7-18(21)3/h4-11,13-15,17H,12H2,1-3H3
InChIKeyCIKMGNARYNWOFG-UHFFFAOYSA-N
XLogP6.12
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] N,N-dimethylcarbamate
CID 142470702
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-amino-3-hydroxybutanoate
CID 142470674
2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium
CID 142470726
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide
CID 144841117
5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
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
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride
CID 68500104

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate?
The IUPAC name of [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate (CID 142470717) is [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate.
What is the SMILES notation for [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate?
The canonical SMILES for [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate is Cc1ccccc1C(=O)OC1=CCc2c1cccc2-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate?
The InChIKey is CIKMGNARYNWOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4/c1-17(2)34-25-13-11-19(15-20(25)16-30)28-31-27(32-36-28)24-10-6-9-23-22(24)12-14-26(23)35-29(33)21-8-5-4-7-18(21)3/h4-11,13-15,17H,12H2,1-3H3.
What are the key properties of [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate?
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate has a molecular weight of 477.52 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-methylbenzoate is sourced from PubChem (CID 142470717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).