2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

C23H20N4O2 — CID 70920813

IUPAC2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESC/C=C/c1cc2cc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)ccc2[nH]1
InChIInChI=1S/C23H20N4O2/c1-4-5-19-12-17-10-15(6-8-20(17)25-19)22-26-23(29-27-22)16-7-9-21(28-14(2)3)18(11-16)13-24/h4-12,14,25H,1-3H3/b5-4+
InChIKeyIAHUZYISYLYSPZ-SNAWJCMRSA-N
MW384.44 g/mol
LogP5.58
Rot. Bonds5

About 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 70920813) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID70920813
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESC/C=C/c1cc2cc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)ccc2[nH]1
InChIInChI=1S/C23H20N4O2/c1-4-5-19-12-17-10-15(6-8-20(17)25-19)22-26-23(29-27-22)16-7-9-21(28-14(2)3)18(11-16)13-24/h4-12,14,25H,1-3H3/b5-4+
InChIKeyIAHUZYISYLYSPZ-SNAWJCMRSA-N
XLogP5.58
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate
CID 59146034
5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 42624166
5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 88569991
5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368
2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 122233948
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162340598
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318418
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 70920813) is 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is C/C=C/c1cc2cc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)ccc2[nH]1.
What is the InChIKey of 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is IAHUZYISYLYSPZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-4-5-19-12-17-10-15(6-8-20(17)25-19)22-26-23(29-27-22)16-7-9-21(28-14(2)3)18(11-16)13-24/h4-12,14,25H,1-3H3/b5-4+.
What are the key properties of 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 70920813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).