(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide

C22H20FN3O — CID 2320265

IUPAC(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
SMILESCN1/C(=C\C=C(/C#N)C(=O)Nc2ccccc2F)C(C)(C)c2ccccc21
InChIInChI=1S/C22H20FN3O/c1-22(2)16-8-4-7-11-19(16)26(3)20(22)13-12-15(14-24)21(27)25-18-10-6-5-9-17(18)23/h4-13H,1-3H3,(H,25,27)/b15-12+,20-13-
InChIKeyZYPWIKNESGKFPK-QIROLCGISA-N
MW361.42 g/mol
LogP4.53
Rot. Bonds3

About (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide

(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide (PubChem CID 2320265) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide.

Molecular Properties

Compound Name(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
PubChem CID2320265
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
SMILESCN1/C(=C\C=C(/C#N)C(=O)Nc2ccccc2F)C(C)(C)c2ccccc21
InChIInChI=1S/C22H20FN3O/c1-22(2)16-8-4-7-11-19(16)26(3)20(22)13-12-15(14-24)21(27)25-18-10-6-5-9-17(18)23/h4-13H,1-3H3,(H,25,27)/b15-12+,20-13-
InChIKeyZYPWIKNESGKFPK-QIROLCGISA-N
XLogP4.53
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
CID 7912025
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 7480683
(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
CID 2417787
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
CID 5359173
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
N'-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 129431621
2-cyano-N-(2-fluorophenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 3798411
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The IUPAC name of (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide (CID 2320265) is (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide.
What is the SMILES notation for (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The canonical SMILES for (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide is CN1/C(=C\C=C(/C#N)C(=O)Nc2ccccc2F)C(C)(C)c2ccccc21.
What is the InChIKey of (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The InChIKey is ZYPWIKNESGKFPK-QIROLCGISA-N. The full InChI is InChI=1S/C22H20FN3O/c1-22(2)16-8-4-7-11-19(16)26(3)20(22)13-12-15(14-24)21(27)25-18-10-6-5-9-17(18)23/h4-13H,1-3H3,(H,25,27)/b15-12+,20-13-.
What are the key properties of (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide has a molecular weight of 361.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide is sourced from PubChem (CID 2320265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).