3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile

C13H9F3N2O2 — CID 107919828

IUPAC3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)COCC(F)(F)F)c2c1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)7-20-6-12(19)10-5-18-11-2-1-8(4-17)3-9(10)11/h1-3,5,18H,6-7H2
InChIKeyIPTZDMFGYZGRNU-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.80
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile

3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile (PubChem CID 107919828) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
PubChem CID107919828
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)COCC(F)(F)F)c2c1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)7-20-6-12(19)10-5-18-11-2-1-8(4-17)3-9(10)11/h1-3,5,18H,6-7H2
InChIKeyIPTZDMFGYZGRNU-UHFFFAOYSA-N
XLogP2.80
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
CID 107919833
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206688
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
CID 141311052
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(2,3-difluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919907
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile (CID 107919828) is 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)COCC(F)(F)F)c2c1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile?
The InChIKey is IPTZDMFGYZGRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)7-20-6-12(19)10-5-18-11-2-1-8(4-17)3-9(10)11/h1-3,5,18H,6-7H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile?
3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile has a molecular weight of 282.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 107919828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).