2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid

C27H20FN3O3 — CID 67273870

IUPAC2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H20FN3O3/c28-22-11-12-25-24(14-22)21(17-30(25)18-26(32)33)13-20(15-29)27(34)31(23-9-5-2-6-10-23)16-19-7-3-1-4-8-19/h1-14,17H,16,18H2,(H,32,33)/b20-13+
InChIKeyKLIXOXKARNRAME-DEDYPNTBSA-N
MW453.47 g/mol
LogP5.01
Rot. Bonds7

About 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 67273870) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID67273870
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H20FN3O3/c28-22-11-12-25-24(14-22)21(17-30(25)18-26(32)33)13-20(15-29)27(34)31(23-9-5-2-6-10-23)16-19-7-3-1-4-8-19/h1-14,17H,16,18H2,(H,32,33)/b20-13+
InChIKeyKLIXOXKARNRAME-DEDYPNTBSA-N
XLogP5.01
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.01
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)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid (CID 67273870) is 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is KLIXOXKARNRAME-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-22-11-12-25-24(14-22)21(17-30(25)18-26(32)33)13-20(15-29)27(34)31(23-9-5-2-6-10-23)16-19-7-3-1-4-8-19/h1-14,17H,16,18H2,(H,32,33)/b20-13+.
What are the key properties of 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 453.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 67273870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).