(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide

C19H14FN3O — CID 6117816

IUPAC(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
InChIInChI=1S/C19H14FN3O/c20-16-7-5-13(6-8-16)11-23-12-15(9-14(10-21)19(22)24)17-3-1-2-4-18(17)23/h1-9,12H,11H2,(H2,22,24)/b14-9+
InChIKeyYVXTZIBVGNMKFW-NTEUORMPSA-N
MW319.34 g/mol
LogP3.22
Rot. Bonds4

About (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide

(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 6117816) has the molecular formula C19H14FN3O and a molecular weight of 319.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID6117816
Molecular FormulaC19H14FN3O
Molecular Weight319.34 g/mol
Exact Mass319.11
IUPAC Name(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
InChIInChI=1S/C19H14FN3O/c20-16-7-5-13(6-8-16)11-23-12-15(9-14(10-21)19(22)24)17-3-1-2-4-18(17)23/h1-9,12H,11H2,(H2,22,24)/b14-9+
InChIKeyYVXTZIBVGNMKFW-NTEUORMPSA-N
XLogP3.22
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.22
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)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
(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
2-[3-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 2983602
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide (CID 6117816) is (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide is N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is YVXTZIBVGNMKFW-NTEUORMPSA-N. The full InChI is InChI=1S/C19H14FN3O/c20-16-7-5-13(6-8-16)11-23-12-15(9-14(10-21)19(22)24)17-3-1-2-4-18(17)23/h1-9,12H,11H2,(H2,22,24)/b14-9+.
What are the key properties of (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 319.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 6117816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).