3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile

C14H12F2N2O2 — CID 107919833

IUPAC3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)CCOCC(F)F)c2c1
InChIInChI=1S/C14H12F2N2O2/c15-14(16)8-20-4-3-13(19)11-7-18-12-2-1-9(6-17)5-10(11)12/h1-2,5,7,14,18H,3-4,8H2
InChIKeyUQBOTEMYLPBJSX-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.89
Rot. Bonds6

About 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile

3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile (PubChem CID 107919833) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
PubChem CID107919833
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)CCOCC(F)F)c2c1
InChIInChI=1S/C14H12F2N2O2/c15-14(16)8-20-4-3-13(19)11-7-18-12-2-1-9(6-17)5-10(11)12/h1-2,5,7,14,18H,3-4,8H2
InChIKeyUQBOTEMYLPBJSX-UHFFFAOYSA-N
XLogP2.89
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206581
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
CID 107918644
3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
CID 107919828
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
CID 141311052
3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 103206511
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(2,3-difluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919907
1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206688
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile (CID 107919833) is 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)CCOCC(F)F)c2c1.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile?
The InChIKey is UQBOTEMYLPBJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-14(16)8-20-4-3-13(19)11-7-18-12-2-1-9(6-17)5-10(11)12/h1-2,5,7,14,18H,3-4,8H2.
What are the key properties of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile?
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile has a molecular weight of 278.26 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 107919833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).