7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C31H31BrFN2+ — CID 59010208

IUPAC7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(Cc2ccc(Br)cc2F)c2ccccc21
InChIInChI=1S/C31H31BrFN2/c1-31(20-24-12-13-25(32)19-27(24)33)26-9-3-4-10-28(26)34(2)29(31)14-11-21-17-22-7-5-15-35-16-6-8-23(18-21)30(22)35/h3-4,9-14,17-19H,5-8,15-16,20H2,1-2H3/q+1
InChIKeyJZCIAFSOPJTWLJ-UHFFFAOYSA-N
MW530.51 g/mol
LogP7.23
Rot. Bonds4

About 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 59010208) has the molecular formula C31H31BrFN2+ and a molecular weight of 530.51 g/mol. Its IUPAC name is 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID59010208
Molecular FormulaC31H31BrFN2+
Molecular Weight530.51 g/mol
Exact Mass529.16
IUPAC Name7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(Cc2ccc(Br)cc2F)c2ccccc21
InChIInChI=1S/C31H31BrFN2/c1-31(20-24-12-13-25(32)19-27(24)33)26-9-3-4-10-28(26)34(2)29(31)14-11-21-17-22-7-5-15-35-16-6-8-23(18-21)30(22)35/h3-4,9-14,17-19H,5-8,15-16,20H2,1-2H3/q+1
InChIKeyJZCIAFSOPJTWLJ-UHFFFAOYSA-N
XLogP7.23
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 59010208) is 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is C[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(Cc2ccc(Br)cc2F)c2ccccc21.
What is the InChIKey of 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is JZCIAFSOPJTWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrFN2/c1-31(20-24-12-13-25(32)19-27(24)33)26-9-3-4-10-28(26)34(2)29(31)14-11-21-17-22-7-5-15-35-16-6-8-23(18-21)30(22)35/h3-4,9-14,17-19H,5-8,15-16,20H2,1-2H3/q+1.
What are the key properties of 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 530.51 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 59010208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).