(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

C16H16F4N2O3 — CID 170980314

IUPAC(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCCO/C(CC)=C1\C(=O)Nc2cc(F)c(C(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C16H16F4N2O3/c1-3-12(25-4-2)13-9-5-8(14(23)21-7-16(18,19)20)10(17)6-11(9)22-15(13)24/h5-6H,3-4,7H2,1-2H3,(H,21,23)(H,22,24)/b13-12-
InChIKeyVINKDSKEFBIHSS-SEYXRHQNSA-N
MW360.31 g/mol
LogP3.23
Rot. Bonds5

About (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 170980314) has the molecular formula C16H16F4N2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
PubChem CID170980314
Molecular FormulaC16H16F4N2O3
Molecular Weight360.31 g/mol
Exact Mass360.11
IUPAC Name(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCCO/C(CC)=C1\C(=O)Nc2cc(F)c(C(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C16H16F4N2O3/c1-3-12(25-4-2)13-9-5-8(14(23)21-7-16(18,19)20)10(17)6-11(9)22-15(13)24/h5-6H,3-4,7H2,1-2H3,(H,21,23)(H,22,24)/b13-12-
InChIKeyVINKDSKEFBIHSS-SEYXRHQNSA-N
XLogP3.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 62510396
5-amino-N-(2-ethoxy-2-methylpropyl)-2,4-difluorobenzamide
CID 114940280
2-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60638089
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
2-hydrazinyl-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 62509922
4-fluoro-2-methyl-5-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 153404383
ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 15057648
5-fluoro-2-methyl-3-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65373702
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
ethyl 2-[(2-fluoro-4-methoxybenzoyl)amino]acetate
CID 87037221
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
CID 82773162

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The IUPAC name of (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 170980314) is (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The canonical SMILES for (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is CCO/C(CC)=C1\C(=O)Nc2cc(F)c(C(=O)NCC(F)(F)F)cc21.
What is the InChIKey of (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The InChIKey is VINKDSKEFBIHSS-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H16F4N2O3/c1-3-12(25-4-2)13-9-5-8(14(23)21-7-16(18,19)20)10(17)6-11(9)22-15(13)24/h5-6H,3-4,7H2,1-2H3,(H,21,23)(H,22,24)/b13-12-.
What are the key properties of (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
(3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 360.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-ethoxypropylidene)-6-fluoro-2-oxo-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).