N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide

C27H22FN3O2 — CID 171131694

IUPACN-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESN#CC(=Cc1cn(CCOc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C27H22FN3O2/c28-23-10-12-24(13-11-23)33-15-14-31-19-22(25-8-4-5-9-26(25)31)16-21(17-29)27(32)30-18-20-6-2-1-3-7-20/h1-13,16,19H,14-15,18H2,(H,30,32)
InChIKeyJWNJQNKPGVWEKS-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.08
Rot. Bonds8

About N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide

N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 171131694) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
PubChem CID171131694
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC NameN-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESN#CC(=Cc1cn(CCOc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C27H22FN3O2/c28-23-10-12-24(13-11-23)33-15-14-31-19-22(25-8-4-5-9-26(25)31)16-21(17-29)27(32)30-18-20-6-2-1-3-7-20/h1-13,16,19H,14-15,18H2,(H,30,32)
InChIKeyJWNJQNKPGVWEKS-UHFFFAOYSA-N
XLogP5.08
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
N-benzyl-2-cyano-3-[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3801482
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3148377
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 1132149
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912779

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 171131694) is N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide is N#CC(=Cc1cn(CCOc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?
The InChIKey is JWNJQNKPGVWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c28-23-10-12-24(13-11-23)33-15-14-31-19-22(25-8-4-5-9-26(25)31)16-21(17-29)27(32)30-18-20-6-2-1-3-7-20/h1-13,16,19H,14-15,18H2,(H,30,32).
What are the key properties of N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 439.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 171131694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).