2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C21H16FN3O3 — CID 67273188

IUPAC2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C21H16FN3O3/c1-24(17-6-4-5-16(22)10-17)21(28)14(11-23)9-15-12-25(13-20(26)27)19-8-3-2-7-18(15)19/h2-10,12H,13H2,1H3,(H,26,27)
InChIKeyGSOAARZVPAXULR-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.43
Rot. Bonds5

About 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273188) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67273188
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C21H16FN3O3/c1-24(17-6-4-5-16(22)10-17)21(28)14(11-23)9-15-12-25(13-20(26)27)19-8-3-2-7-18(15)19/h2-10,12H,13H2,1H3,(H,26,27)
InChIKeyGSOAARZVPAXULR-UHFFFAOYSA-N
XLogP3.43
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273188) is 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1cccc(F)c1.
What is the InChIKey of 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is GSOAARZVPAXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-24(17-6-4-5-16(22)10-17)21(28)14(11-23)9-15-12-25(13-20(26)27)19-8-3-2-7-18(15)19/h2-10,12H,13H2,1H3,(H,26,27).
What are the key properties of 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 377.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).