2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C20H13F2N3O3 — CID 67274415

IUPAC2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H13F2N3O3/c21-14-5-6-17(16(22)8-14)24-20(28)12(9-23)7-13-10-25(11-19(26)27)18-4-2-1-3-15(13)18/h1-8,10H,11H2,(H,24,28)(H,26,27)/b12-7+
InChIKeyKPYMXEURMYHLKD-KPKJPENVSA-N
MW381.34 g/mol
LogP3.55
Rot. Bonds5

About 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67274415) has the molecular formula C20H13F2N3O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67274415
Molecular FormulaC20H13F2N3O3
Molecular Weight381.34 g/mol
Exact Mass381.09
IUPAC Name2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H13F2N3O3/c21-14-5-6-17(16(22)8-14)24-20(28)12(9-23)7-13-10-25(11-19(26)27)18-4-2-1-3-15(13)18/h1-8,10H,11H2,(H,24,28)(H,26,27)/b12-7+
InChIKeyKPYMXEURMYHLKD-KPKJPENVSA-N
XLogP3.55
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}

Analyze 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69480077
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274412
2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 73048663
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11530944
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67274415) is 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is KPYMXEURMYHLKD-KPKJPENVSA-N. The full InChI is InChI=1S/C20H13F2N3O3/c21-14-5-6-17(16(22)8-14)24-20(28)12(9-23)7-13-10-25(11-19(26)27)18-4-2-1-3-15(13)18/h1-8,10H,11H2,(H,24,28)(H,26,27)/b12-7+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 381.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67274415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).