2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid

C24H17F4N3O3 — CID 67273720

IUPAC2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H17F4N3O3/c25-18-5-6-20-19(10-18)16(12-30(20)13-22(32)33)8-15(11-29)23(34)31-7-1-2-14-3-4-17(9-21(14)31)24(26,27)28/h3-6,8-10,12H,1-2,7,13H2,(H,32,33)
InChIKeyVHZOKOVOUZHPHJ-UHFFFAOYSA-N
MW471.41 g/mol
LogP4.77
Rot. Bonds4

About 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 67273720) has the molecular formula C24H17F4N3O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID67273720
Molecular FormulaC24H17F4N3O3
Molecular Weight471.41 g/mol
Exact Mass471.12
IUPAC Name2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H17F4N3O3/c25-18-5-6-20-19(10-18)16(12-30(20)13-22(32)33)8-15(11-29)23(34)31-7-1-2-14-3-4-17(9-21(14)31)24(26,27)28/h3-6,8-10,12H,1-2,7,13H2,(H,32,33)
InChIKeyVHZOKOVOUZHPHJ-UHFFFAOYSA-N
XLogP4.77
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.77
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-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid (CID 67273720) is 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid is N#CC(=Cc1cn(CC(=O)O)c2ccc(F)cc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is VHZOKOVOUZHPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3/c25-18-5-6-20-19(10-18)16(12-30(20)13-22(32)33)8-15(11-29)23(34)31-7-1-2-14-3-4-17(9-21(14)31)24(26,27)28/h3-6,8-10,12H,1-2,7,13H2,(H,32,33).
What are the key properties of 2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 471.41 g/mol, XLogP of 4.77, 4 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-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 67273720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).