2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile

C26H18FN3 — CID 3571637

IUPAC2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(C=C(C#N)c2ccccc2F)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C26H18FN3/c1-18-24(14-21(16-29)22-10-4-6-12-25(22)27)23-11-5-7-13-26(23)30(18)17-20-9-3-2-8-19(20)15-28/h2-14H,17H2,1H3
InChIKeyCIBULGVVHNYQOQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP6.07
Rot. Bonds4

About 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile

2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 3571637) has the molecular formula C26H18FN3 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile
PubChem CID3571637
Molecular FormulaC26H18FN3
Molecular Weight391.45 g/mol
Exact Mass391.15
IUPAC Name2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(C=C(C#N)c2ccccc2F)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C26H18FN3/c1-18-24(14-21(16-29)22-10-4-6-12-25(22)27)23-11-5-7-13-26(23)30(18)17-20-9-3-2-8-19(20)15-28/h2-14H,17H2,1H3
InChIKeyCIBULGVVHNYQOQ-UHFFFAOYSA-N
XLogP6.07
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
CID 126362348
2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126077852
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375153
N-[(Z)-[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]acetamide
CID 126025553
(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396480
4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
CID 967502
2-[[2-methyl-3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126203050
2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126355826
N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4007651
2-[[3-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 29148524
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 18531080
2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3277564

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 3571637) is 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(C=C(C#N)c2ccccc2F)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile?
The InChIKey is CIBULGVVHNYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3/c1-18-24(14-21(16-29)22-10-4-6-12-25(22)27)23-11-5-7-13-26(23)30(18)17-20-9-3-2-8-19(20)15-28/h2-14H,17H2,1H3.
What are the key properties of 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile?
2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 391.45 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 3571637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).