2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile

C14H10F3N7O — CID 169345353

IUPAC2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c(c1)CCN2C(=O)C(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C14H10F3N7O/c15-14(16,17)13(25)24-4-3-8-5-10(1-2-11(8)24)19-7-9(6-18)12-20-22-23-21-12/h1-2,5,7,19H,3-4H2,(H,20,21,22,23)
InChIKeyHBAGPVNPOQHVNB-UHFFFAOYSA-N
MW349.28 g/mol
LogP1.63
Rot. Bonds3

About 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile

2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile (PubChem CID 169345353) has the molecular formula C14H10F3N7O and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile
PubChem CID169345353
Molecular FormulaC14H10F3N7O
Molecular Weight349.28 g/mol
Exact Mass349.09
IUPAC Name2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c(c1)CCN2C(=O)C(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C14H10F3N7O/c15-14(16,17)13(25)24-4-3-8-5-10(1-2-11(8)24)19-7-9(6-18)12-20-22-23-21-12/h1-2,5,7,19H,3-4H2,(H,20,21,22,23)
InChIKeyHBAGPVNPOQHVNB-UHFFFAOYSA-N
XLogP1.63
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile (CID 169345353) is 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile is N#CC(=CNc1ccc2c(c1)CCN2C(=O)C(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile?
The InChIKey is HBAGPVNPOQHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N7O/c15-14(16,17)13(25)24-4-3-8-5-10(1-2-11(8)24)19-7-9(6-18)12-20-22-23-21-12/h1-2,5,7,19H,3-4H2,(H,20,21,22,23).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile has a molecular weight of 349.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile is sourced from PubChem (CID 169345353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).