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

C21H15F2N3O3 — CID 67274412

IUPAC2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccc(F)cc1F
InChIInChI=1S/C21H15F2N3O3/c1-25(19-7-6-15(22)9-17(19)23)21(29)13(10-24)8-14-11-26(12-20(27)28)18-5-3-2-4-16(14)18/h2-9,11H,12H2,1H3,(H,27,28)/b13-8+
InChIKeyJKPSHSRQFQHLME-MDWZMJQESA-N
MW395.37 g/mol
LogP3.57
Rot. Bonds5

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

2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67274412) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67274412
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccc(F)cc1F
InChIInChI=1S/C21H15F2N3O3/c1-25(19-7-6-15(22)9-17(19)23)21(29)13(10-24)8-14-11-26(12-20(27)28)18-5-3-2-4-16(14)18/h2-9,11H,12H2,1H3,(H,27,28)/b13-8+
InChIKeyJKPSHSRQFQHLME-MDWZMJQESA-N
XLogP3.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67274412) is 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccc(F)cc1F.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is JKPSHSRQFQHLME-MDWZMJQESA-N. The full InChI is InChI=1S/C21H15F2N3O3/c1-25(19-7-6-15(22)9-17(19)23)21(29)13(10-24)8-14-11-26(12-20(27)28)18-5-3-2-4-16(14)18/h2-9,11H,12H2,1H3,(H,27,28)/b13-8+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 395.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67274412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).