2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate

C19H12FN2O2- — CID 2229665

IUPAC2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
SMILESN#C/C(=C/c1cn(CC(=O)[O-])c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C19H13FN2O2/c20-16-5-3-4-13(9-16)14(10-21)8-15-11-22(12-19(23)24)18-7-2-1-6-17(15)18/h1-9,11H,12H2,(H,23,24)/p-1/b14-8-
InChIKeyQBDHYERORHCSLY-ZSOIEALJSA-M
MW319.32 g/mol
LogP2.59
Rot. Bonds4

About 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate

2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate (PubChem CID 2229665) has the molecular formula C19H12FN2O2- and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
PubChem CID2229665
Molecular FormulaC19H12FN2O2-
Molecular Weight319.32 g/mol
Exact Mass319.09
IUPAC Name2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
SMILESN#C/C(=C/c1cn(CC(=O)[O-])c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C19H13FN2O2/c20-16-5-3-4-13(9-16)14(10-21)8-15-11-22(12-19(23)24)18-7-2-1-6-17(15)18/h1-9,11H,12H2,(H,23,24)/p-1/b14-8-
InChIKeyQBDHYERORHCSLY-ZSOIEALJSA-M
XLogP2.59
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396686
(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 974336
2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
CID 3604032
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
2-(3-formylindol-1-yl)acetate
CID 3544186
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate?
The IUPAC name of 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate (CID 2229665) is 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate.
What is the SMILES notation for 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate?
The canonical SMILES for 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate is N#C/C(=C/c1cn(CC(=O)[O-])c2ccccc12)c1cccc(F)c1.
What is the InChIKey of 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate?
The InChIKey is QBDHYERORHCSLY-ZSOIEALJSA-M. The full InChI is InChI=1S/C19H13FN2O2/c20-16-5-3-4-13(9-16)14(10-21)8-15-11-22(12-19(23)24)18-7-2-1-6-17(15)18/h1-9,11H,12H2,(H,23,24)/p-1/b14-8-.
What are the key properties of 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate?
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate has a molecular weight of 319.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate is sourced from PubChem (CID 2229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).