5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide

C16H12F4N2O — CID 142237646

IUPAC5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide
SMILESC=C/C=C(/NC(=O)c1cc2cc(F)ccc2[nH]1)C(=C)C(F)(F)F
InChIInChI=1S/C16H12F4N2O/c1-3-4-12(9(2)16(18,19)20)22-15(23)14-8-10-7-11(17)5-6-13(10)21-14/h3-8,21H,1-2H2,(H,22,23)/b12-4+
InChIKeyHEGBNQMFVCBQNZ-UUILKARUSA-N
MW324.28 g/mol
LogP4.23
Rot. Bonds4

About 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide

5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide (PubChem CID 142237646) has the molecular formula C16H12F4N2O and a molecular weight of 324.28 g/mol. Its IUPAC name is 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide
PubChem CID142237646
Molecular FormulaC16H12F4N2O
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide
SMILESC=C/C=C(/NC(=O)c1cc2cc(F)ccc2[nH]1)C(=C)C(F)(F)F
InChIInChI=1S/C16H12F4N2O/c1-3-4-12(9(2)16(18,19)20)22-15(23)14-8-10-7-11(17)5-6-13(10)21-14/h3-8,21H,1-2H2,(H,22,23)/b12-4+
InChIKeyHEGBNQMFVCBQNZ-UUILKARUSA-N
XLogP4.23
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide (CID 142237646) is 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide is C=C/C=C(/NC(=O)c1cc2cc(F)ccc2[nH]1)C(=C)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide?
The InChIKey is HEGBNQMFVCBQNZ-UUILKARUSA-N. The full InChI is InChI=1S/C16H12F4N2O/c1-3-4-12(9(2)16(18,19)20)22-15(23)14-8-10-7-11(17)5-6-13(10)21-14/h3-8,21H,1-2H2,(H,22,23)/b12-4+.
What are the key properties of 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide?
5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide has a molecular weight of 324.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3E)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 142237646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).