1-benzyl-1-pyridin-4-ylindol-1-ium

C20H17N2+ — CID 23435994

IUPAC1-benzyl-1-pyridin-4-ylindol-1-ium
SMILESC1=C[N+](Cc2ccccc2)(c2ccncc2)c2ccccc21
InChIInChI=1S/C20H17N2/c1-2-6-17(7-3-1)16-22(19-10-13-21-14-11-19)15-12-18-8-4-5-9-20(18)22/h1-15H,16H2/q+1
InChIKeyJBBDGIRBRAPMBL-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.91
Rot. Bonds3

About 1-benzyl-1-pyridin-4-ylindol-1-ium

1-benzyl-1-pyridin-4-ylindol-1-ium (PubChem CID 23435994) has the molecular formula C20H17N2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-benzyl-1-pyridin-4-ylindol-1-ium.

Molecular Properties

Compound Name1-benzyl-1-pyridin-4-ylindol-1-ium
PubChem CID23435994
Molecular FormulaC20H17N2+
Molecular Weight285.37 g/mol
Exact Mass285.14
IUPAC Name1-benzyl-1-pyridin-4-ylindol-1-ium
SMILESC1=C[N+](Cc2ccccc2)(c2ccncc2)c2ccccc21
InChIInChI=1S/C20H17N2/c1-2-6-17(7-3-1)16-22(19-10-13-21-14-11-19)15-12-18-8-4-5-9-20(18)22/h1-15H,16H2/q+1
InChIKeyJBBDGIRBRAPMBL-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-pyridin-4-ylindol-1-ium?
The IUPAC name of 1-benzyl-1-pyridin-4-ylindol-1-ium (CID 23435994) is 1-benzyl-1-pyridin-4-ylindol-1-ium.
What is the SMILES notation for 1-benzyl-1-pyridin-4-ylindol-1-ium?
The canonical SMILES for 1-benzyl-1-pyridin-4-ylindol-1-ium is C1=C[N+](Cc2ccccc2)(c2ccncc2)c2ccccc21.
What is the InChIKey of 1-benzyl-1-pyridin-4-ylindol-1-ium?
The InChIKey is JBBDGIRBRAPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2/c1-2-6-17(7-3-1)16-22(19-10-13-21-14-11-19)15-12-18-8-4-5-9-20(18)22/h1-15H,16H2/q+1.
What are the key properties of 1-benzyl-1-pyridin-4-ylindol-1-ium?
1-benzyl-1-pyridin-4-ylindol-1-ium has a molecular weight of 285.37 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-pyridin-4-ylindol-1-ium is sourced from PubChem (CID 23435994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).