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

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Related Compounds

CID 71208
CID 71208
CID 6918822
CID 6918822
CID 217907
CID 217907
CID 1090303
CID 1090303
CID 279619
CID 279619
CID 245742
CID 245742
CID 2921404
CID 2921404
CID 345169
CID 345169
CID 2876744
CID 2876744
CID 6918819
CID 6918819
CID 166430
CID 166430
CID 762732
CID 762732

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).