2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone

C22H18NO+ — CID 139731526

IUPAC2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C2C=Cc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C22H18NO/c24-22(19-7-2-1-3-8-19)16-23-14-12-18(13-15-23)21-11-10-17-6-4-5-9-20(17)21/h1-15,21H,16H2/q+1
InChIKeySUPISNWKITXMHP-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139731526) has the molecular formula C22H18NO+ and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139731526
Molecular FormulaC22H18NO+
Molecular Weight312.39 g/mol
Exact Mass312.14
IUPAC Name2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C2C=Cc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C22H18NO/c24-22(19-7-2-1-3-8-19)16-23-14-12-18(13-15-23)21-11-10-17-6-4-5-9-20(17)21/h1-15,21H,16H2/q+1
InChIKeySUPISNWKITXMHP-UHFFFAOYSA-N
XLogP4.02
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.02
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 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139731526) is 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccc(C2C=Cc3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is SUPISNWKITXMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO/c24-22(19-7-2-1-3-8-19)16-23-14-12-18(13-15-23)21-11-10-17-6-4-5-9-20(17)21/h1-15,21H,16H2/q+1.
What are the key properties of 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 312.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139731526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).