5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C27H28N4O2 — CID 118551865

IUPAC5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)n1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1
InChIInChI=1S/C27H28N4O2/c1-27(2,3)31-17-20(16-29-31)25-14-23-22(5-4-6-24(23)30-25)18-7-8-26(19(13-18)15-28)33-21-9-11-32-12-10-21/h4-8,13-14,16-17,21,30H,9-12H2,1-3H3
InChIKeyQMMDEGZSDIBUPC-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.88
Rot. Bonds4

About 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551865) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551865
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)n1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1
InChIInChI=1S/C27H28N4O2/c1-27(2,3)31-17-20(16-29-31)25-14-23-22(5-4-6-24(23)30-25)18-7-8-26(19(13-18)15-28)33-21-9-11-32-12-10-21/h4-8,13-14,16-17,21,30H,9-12H2,1-3H3
InChIKeyQMMDEGZSDIBUPC-UHFFFAOYSA-N
XLogP5.88
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551865) is 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)n1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1.
What is the InChIKey of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is QMMDEGZSDIBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-27(2,3)31-17-20(16-29-31)25-14-23-22(5-4-6-24(23)30-25)18-7-8-26(19(13-18)15-28)33-21-9-11-32-12-10-21/h4-8,13-14,16-17,21,30H,9-12H2,1-3H3.
What are the key properties of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 440.55 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).