(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile

C25H19FN2 — CID 126396480

IUPAC(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCc1c(/C=C(/C#N)c2cccc(F)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H19FN2/c1-18-24(15-21(16-27)20-10-7-11-22(26)14-20)23-12-5-6-13-25(23)28(18)17-19-8-3-2-4-9-19/h2-15H,17H2,1H3/b21-15-
InChIKeyKJABQRYRQSPKAK-QNGOZBTKSA-N
MW366.44 g/mol
LogP6.20
Rot. Bonds4

About (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126396480) has the molecular formula C25H19FN2 and a molecular weight of 366.44 g/mol. Its IUPAC name is (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126396480
Molecular FormulaC25H19FN2
Molecular Weight366.44 g/mol
Exact Mass366.15
IUPAC Name(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCc1c(/C=C(/C#N)c2cccc(F)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H19FN2/c1-18-24(15-21(16-27)20-10-7-11-22(26)14-20)23-12-5-6-13-25(23)28(18)17-19-8-3-2-4-9-19/h2-15H,17H2,1H3/b21-15-
InChIKeyKJABQRYRQSPKAK-QNGOZBTKSA-N
XLogP6.20
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
CID 126362348
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375153
2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3571637
4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
CID 967502
(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396686
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 21212314
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126396480) is (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile is Cc1c(/C=C(/C#N)c2cccc(F)c2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is KJABQRYRQSPKAK-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H19FN2/c1-18-24(15-21(16-27)20-10-7-11-22(26)14-20)23-12-5-6-13-25(23)28(18)17-19-8-3-2-4-9-19/h2-15H,17H2,1H3/b21-15-.
What are the key properties of (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 366.44 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126396480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).