1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole

C24H23N2+ — CID 73401743

IUPAC1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
SMILESCc1ccc2c(c1)c(C=Cc1cc[n+](C)cc1)cn2Cc1ccccc1
InChIInChI=1S/C24H23N2/c1-19-8-11-24-23(16-19)22(10-9-20-12-14-25(2)15-13-20)18-26(24)17-21-6-4-3-5-7-21/h3-16,18H,17H2,1-2H3/q+1
InChIKeyNJCUXLMNSHSIHC-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.99
Rot. Bonds4

About 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole

1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole (PubChem CID 73401743) has the molecular formula C24H23N2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole.

Molecular Properties

Compound Name1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
PubChem CID73401743
Molecular FormulaC24H23N2+
Molecular Weight339.46 g/mol
Exact Mass339.19
IUPAC Name1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
SMILESCc1ccc2c(c1)c(C=Cc1cc[n+](C)cc1)cn2Cc1ccccc1
InChIInChI=1S/C24H23N2/c1-19-8-11-24-23(16-19)22(10-9-20-12-14-25(2)15-13-20)18-26(24)17-21-6-4-3-5-7-21/h3-16,18H,17H2,1-2H3/q+1
InChIKeyNJCUXLMNSHSIHC-UHFFFAOYSA-N
XLogP4.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
The IUPAC name of 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole (CID 73401743) is 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole.
What is the SMILES notation for 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
The canonical SMILES for 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole is Cc1ccc2c(c1)c(C=Cc1cc[n+](C)cc1)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
The InChIKey is NJCUXLMNSHSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2/c1-19-8-11-24-23(16-19)22(10-9-20-12-14-25(2)15-13-20)18-26(24)17-21-6-4-3-5-7-21/h3-16,18H,17H2,1-2H3/q+1.
What are the key properties of 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole?
1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole has a molecular weight of 339.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole is sourced from PubChem (CID 73401743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).