3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile

C13H9F3N2O2 — CID 68705266

IUPAC3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile
SMILESCn1c(C(=O)CC#N)cc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C13H9F3N2O2/c1-18-10-3-2-9(20-13(14,15)16)6-8(10)7-11(18)12(19)4-5-17/h2-3,6-7H,4H2,1H3
InChIKeyDAHCPBQQFHZHCS-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.17
Rot. Bonds3

About 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile

3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile (PubChem CID 68705266) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile
PubChem CID68705266
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile
SMILESCn1c(C(=O)CC#N)cc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C13H9F3N2O2/c1-18-10-3-2-9(20-13(14,15)16)6-8(10)7-11(18)12(19)4-5-17/h2-3,6-7H,4H2,1H3
InChIKeyDAHCPBQQFHZHCS-UHFFFAOYSA-N
XLogP3.17
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile (CID 68705266) is 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile is Cn1c(C(=O)CC#N)cc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile?
The InChIKey is DAHCPBQQFHZHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-18-10-3-2-9(20-13(14,15)16)6-8(10)7-11(18)12(19)4-5-17/h2-3,6-7H,4H2,1H3.
What are the key properties of 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile?
3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile has a molecular weight of 282.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(trifluoromethoxy)indol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 68705266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).