5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C24H22N4O2 — CID 136969336

IUPAC5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1nccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1
InChIInChI=1S/C24H22N4O2/c1-28-23(7-10-26-28)22-14-20-19(3-2-4-21(20)27-22)16-5-6-24(17(13-16)15-25)30-18-8-11-29-12-9-18/h2-7,10,13-14,18,27H,8-9,11-12H2,1H3
InChIKeyCGEREDKWAKXTNL-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.66
Rot. Bonds4

About 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 136969336) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID136969336
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1nccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1
InChIInChI=1S/C24H22N4O2/c1-28-23(7-10-26-28)22-14-20-19(3-2-4-21(20)27-22)16-5-6-24(17(13-16)15-25)30-18-8-11-29-12-9-18/h2-7,10,13-14,18,27H,8-9,11-12H2,1H3
InChIKeyCGEREDKWAKXTNL-UHFFFAOYSA-N
XLogP4.66
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 136969336) is 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cn1nccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.
What is the InChIKey of 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CGEREDKWAKXTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-28-23(7-10-26-28)22-14-20-19(3-2-4-21(20)27-22)16-5-6-24(17(13-16)15-25)30-18-8-11-29-12-9-18/h2-7,10,13-14,18,27H,8-9,11-12H2,1H3.
What are the key properties of 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylpyrazol-3-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 136969336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).