3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C19H11BrF3N3O — CID 5237781

IUPAC3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11BrF3N3O/c20-14-4-5-17-16(8-14)12(10-25-17)6-11(9-24)18(27)26-15-3-1-2-13(7-15)19(21,22)23/h1-8,10,25H,(H,26,27)
InChIKeyMOTVNHBWZCODRK-UHFFFAOYSA-N
MW434.22 g/mol
LogP5.49
Rot. Bonds3

About 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 5237781) has the molecular formula C19H11BrF3N3O and a molecular weight of 434.22 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID5237781
Molecular FormulaC19H11BrF3N3O
Molecular Weight434.22 g/mol
Exact Mass433.00
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11BrF3N3O/c20-14-4-5-17-16(8-14)12(10-25-17)6-11(9-24)18(27)26-15-3-1-2-13(7-15)19(21,22)23/h1-8,10,25H,(H,26,27)
InChIKeyMOTVNHBWZCODRK-UHFFFAOYSA-N
XLogP5.49
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.22
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 5237781) is 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MOTVNHBWZCODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF3N3O/c20-14-4-5-17-16(8-14)12(10-25-17)6-11(9-24)18(27)26-15-3-1-2-13(7-15)19(21,22)23/h1-8,10,25H,(H,26,27).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 434.22 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 5237781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).