6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide

C17H17BrN2 — CID 24761131

IUPAC6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide
SMILESC=CC[n+]1cccc(-c2cc3ccc(C)cc3[nH]2)c1.[Br-]
InChIInChI=1S/C17H17N2.BrH/c1-3-8-19-9-4-5-15(12-19)17-11-14-7-6-13(2)10-16(14)18-17;/h3-7,9-12,18H,1,8H2,2H3;1H/q+1;/p-1
InChIKeyMMVXAZIEUJNKAD-UHFFFAOYSA-M
MW329.24 g/mol
LogP0.62
Rot. Bonds3

About 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide

6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide (PubChem CID 24761131) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide.

Molecular Properties

Compound Name6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide
PubChem CID24761131
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide
SMILESC=CC[n+]1cccc(-c2cc3ccc(C)cc3[nH]2)c1.[Br-]
InChIInChI=1S/C17H17N2.BrH/c1-3-8-19-9-4-5-15(12-19)17-11-14-7-6-13(2)10-16(14)18-17;/h3-7,9-12,18H,1,8H2,2H3;1H/q+1;/p-1
InChIKeyMMVXAZIEUJNKAD-UHFFFAOYSA-M
XLogP0.62
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide?
The IUPAC name of 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide (CID 24761131) is 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide.
What is the SMILES notation for 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide?
The canonical SMILES for 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide is C=CC[n+]1cccc(-c2cc3ccc(C)cc3[nH]2)c1.[Br-].
What is the InChIKey of 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide?
The InChIKey is MMVXAZIEUJNKAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2.BrH/c1-3-8-19-9-4-5-15(12-19)17-11-14-7-6-13(2)10-16(14)18-17;/h3-7,9-12,18H,1,8H2,2H3;1H/q+1;/p-1.
What are the key properties of 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide?
6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide has a molecular weight of 329.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-prop-2-enylpyridin-1-ium-3-yl)-1H-indole bromide is sourced from PubChem (CID 24761131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).