1-[(1-methylpyridin-1-ium-4-yl)methyl]indole

C15H15N2+ — CID 71418458

IUPAC1-[(1-methylpyridin-1-ium-4-yl)methyl]indole
SMILESC[n+]1ccc(Cn2ccc3ccccc32)cc1
InChIInChI=1S/C15H15N2/c1-16-9-6-13(7-10-16)12-17-11-8-14-4-2-3-5-15(14)17/h2-11H,12H2,1H3/q+1
InChIKeyZPNBVWYLKKOJMB-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.51
Rot. Bonds2

About 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole

1-[(1-methylpyridin-1-ium-4-yl)methyl]indole (PubChem CID 71418458) has the molecular formula C15H15N2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole.

Molecular Properties

Compound Name1-[(1-methylpyridin-1-ium-4-yl)methyl]indole
PubChem CID71418458
Molecular FormulaC15H15N2+
Molecular Weight223.30 g/mol
Exact Mass223.12
IUPAC Name1-[(1-methylpyridin-1-ium-4-yl)methyl]indole
SMILESC[n+]1ccc(Cn2ccc3ccccc32)cc1
InChIInChI=1S/C15H15N2/c1-16-9-6-13(7-10-16)12-17-11-8-14-4-2-3-5-15(14)17/h2-11H,12H2,1H3/q+1
InChIKeyZPNBVWYLKKOJMB-UHFFFAOYSA-N
XLogP2.51
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole
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1-[(1-methylpyrazol-4-yl)methyl]indole
CID 55238822
1-[(2,6-difluorophenyl)methyl]indole
CID 22256904
1-[(3-bromophenyl)methyl]indole
CID 22256844
1-ethylindole;propane
CID 91144409
2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959456
1-(pyrimidin-2-ylmethyl)indole
CID 63810960
1-[(1-ethylimidazol-2-yl)methyl]indole
CID 63811583
1-[(2,3,6-trifluorophenyl)methyl]indole
CID 22256789
4-(indol-1-ylmethyl)-N-methylpyridin-2-amine
CID 141153764
2-(indol-1-ylmethyl)benzene-1,3-diamine
CID 141087878

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole?
The IUPAC name of 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole (CID 71418458) is 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole.
What is the SMILES notation for 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole?
The canonical SMILES for 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole is C[n+]1ccc(Cn2ccc3ccccc32)cc1.
What is the InChIKey of 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole?
The InChIKey is ZPNBVWYLKKOJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2/c1-16-9-6-13(7-10-16)12-17-11-8-14-4-2-3-5-15(14)17/h2-11H,12H2,1H3/q+1.
What are the key properties of 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole?
1-[(1-methylpyridin-1-ium-4-yl)methyl]indole has a molecular weight of 223.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyridin-1-ium-4-yl)methyl]indole is sourced from PubChem (CID 71418458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).