(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile

C21H19FN2 — CID 126396686

IUPAC(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCC[C@@H](C)n1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C21H19FN2/c1-3-15(2)24-14-18(20-9-4-5-10-21(20)24)11-17(13-23)16-7-6-8-19(22)12-16/h4-12,14-15H,3H2,1-2H3/b17-11-/t15-/m1/s1
InChIKeyLLPAKVNMGPUDBH-QJISPJEISA-N
MW318.40 g/mol
LogP5.82
Rot. Bonds4

About (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126396686) has the molecular formula C21H19FN2 and a molecular weight of 318.40 g/mol. Its IUPAC name is (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126396686
Molecular FormulaC21H19FN2
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC Name(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCC[C@@H](C)n1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C21H19FN2/c1-3-15(2)24-14-18(20-9-4-5-10-21(20)24)11-17(13-23)16-7-6-8-19(22)12-16/h4-12,14-15H,3H2,1-2H3/b17-11-/t15-/m1/s1
InChIKeyLLPAKVNMGPUDBH-QJISPJEISA-N
XLogP5.82
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(1-butan-2-ylindol-3-yl)-(3-fluorophenyl)methanone
CID 170857227
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396480
3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
CID 2991587
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126248908

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126396686) is (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile is CC[C@@H](C)n1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is LLPAKVNMGPUDBH-QJISPJEISA-N. The full InChI is InChI=1S/C21H19FN2/c1-3-15(2)24-14-18(20-9-4-5-10-21(20)24)11-17(13-23)16-7-6-8-19(22)12-16/h4-12,14-15H,3H2,1-2H3/b17-11-/t15-/m1/s1.
What are the key properties of (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 318.40 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126396686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).