7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol

C23H22FN2O+ — CID 135534553

IUPAC7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
SMILESCc1cc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)C)c(O)c2ncccc12
InChIInChI=1S/C23H21FN2O/c1-14-12-15(22(27)21-17(14)6-5-11-25-21)7-10-20-23(2,3)18-13-16(24)8-9-19(18)26(20)4/h5-13H,1-4H3/p+1
InChIKeyYYDJDGVNYNWRIR-UHFFFAOYSA-O
MW361.44 g/mol
LogP5.11
Rot. Bonds2

About 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol

7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol (PubChem CID 135534553) has the molecular formula C23H22FN2O+ and a molecular weight of 361.44 g/mol. Its IUPAC name is 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
PubChem CID135534553
Molecular FormulaC23H22FN2O+
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
SMILESCc1cc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)C)c(O)c2ncccc12
InChIInChI=1S/C23H21FN2O/c1-14-12-15(22(27)21-17(14)6-5-11-25-21)7-10-20-23(2,3)18-13-16(24)8-9-19(18)26(20)4/h5-13H,1-4H3/p+1
InChIKeyYYDJDGVNYNWRIR-UHFFFAOYSA-O
XLogP5.11
TPSA36.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol 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 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
The IUPAC name of 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol (CID 135534553) is 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol.
What is the SMILES notation for 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
The canonical SMILES for 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol is Cc1cc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)C)c(O)c2ncccc12.
What is the InChIKey of 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
The InChIKey is YYDJDGVNYNWRIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21FN2O/c1-14-12-15(22(27)21-17(14)6-5-11-25-21)7-10-20-23(2,3)18-13-16(24)8-9-19(18)26(20)4/h5-13H,1-4H3/p+1.
What are the key properties of 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol has a molecular weight of 361.44 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol is sourced from PubChem (CID 135534553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).