(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide

C26H17F2N3O2 — CID 2423517

IUPAC(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2ccccc2F)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H17F2N3O2/c1-16-20(14-18(15-29)26(33)30-22-7-3-2-6-21(22)28)23-8-4-5-13-31(23)24(16)25(32)17-9-11-19(27)12-10-17/h2-14H,1H3,(H,30,33)/b18-14+
InChIKeyHHUHGAZUOUVPAC-NBVRZTHBSA-N
MW441.44 g/mol
LogP5.30
Rot. Bonds5

About (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 2423517) has the molecular formula C26H17F2N3O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
PubChem CID2423517
Molecular FormulaC26H17F2N3O2
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2ccccc2F)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H17F2N3O2/c1-16-20(14-18(15-29)26(33)30-22-7-3-2-6-21(22)28)23-8-4-5-13-31(23)24(16)25(32)17-9-11-19(27)12-10-17/h2-14H,1H3,(H,30,33)/b18-14+
InChIKeyHHUHGAZUOUVPAC-NBVRZTHBSA-N
XLogP5.30
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.30
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

(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 8866321
2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4292597
3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4249350
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
CID 6165665
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 3269286
1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6904833
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 24604491
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide (CID 2423517) is (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide is Cc1c(/C=C(\C#N)C(=O)Nc2ccccc2F)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is HHUHGAZUOUVPAC-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H17F2N3O2/c1-16-20(14-18(15-29)26(33)30-22-7-3-2-6-21(22)28)23-8-4-5-13-31(23)24(16)25(32)17-9-11-19(27)12-10-17/h2-14H,1H3,(H,30,33)/b18-14+.
What are the key properties of (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 441.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2423517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).