2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile

C16H9F3N2O2 — CID 162417039

IUPAC2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile
SMILESCn1cc(-c2oc(=O)cc(C(F)(F)F)c2C#N)c2ccccc21
InChIInChI=1S/C16H9F3N2O2/c1-21-8-11(9-4-2-3-5-13(9)21)15-10(7-20)12(16(17,18)19)6-14(22)23-15/h2-6,8H,1H3
InChIKeyVBSNVHHKUOHUDT-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.69
Rot. Bonds1

About 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile

2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile (PubChem CID 162417039) has the molecular formula C16H9F3N2O2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile
PubChem CID162417039
Molecular FormulaC16H9F3N2O2
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile
SMILESCn1cc(-c2oc(=O)cc(C(F)(F)F)c2C#N)c2ccccc21
InChIInChI=1S/C16H9F3N2O2/c1-21-8-11(9-4-2-3-5-13(9)21)15-10(7-20)12(16(17,18)19)6-14(22)23-15/h2-6,8H,1H3
InChIKeyVBSNVHHKUOHUDT-UHFFFAOYSA-N
XLogP3.69
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile?
The IUPAC name of 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile (CID 162417039) is 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile.
What is the SMILES notation for 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile?
The canonical SMILES for 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile is Cn1cc(-c2oc(=O)cc(C(F)(F)F)c2C#N)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile?
The InChIKey is VBSNVHHKUOHUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2/c1-21-8-11(9-4-2-3-5-13(9)21)15-10(7-20)12(16(17,18)19)6-14(22)23-15/h2-6,8H,1H3.
What are the key properties of 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile?
2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile has a molecular weight of 318.25 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-6-oxo-4-(trifluoromethyl)pyran-3-carbonitrile is sourced from PubChem (CID 162417039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).