(2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C20H19N4O3S+ — CID 59506860

IUPAC(2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCC1=NC(C)[N+](C(=O)c2c[nH]c3nccc(-c4cccc(S(C)(=O)=O)c4)c23)=C1
InChIInChI=1S/C20H18N4O3S/c1-12-11-24(13(2)23-12)20(25)17-10-22-19-18(17)16(7-8-21-19)14-5-4-6-15(9-14)28(3,26)27/h4-11,13H,1-3H3/p+1
InChIKeyYXDXSQHHJBSGBT-UHFFFAOYSA-O
MW395.46 g/mol
LogP2.68
Rot. Bonds3

About (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 59506860) has the molecular formula C20H19N4O3S+ and a molecular weight of 395.46 g/mol. Its IUPAC name is (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID59506860
Molecular FormulaC20H19N4O3S+
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name(2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCC1=NC(C)[N+](C(=O)c2c[nH]c3nccc(-c4cccc(S(C)(=O)=O)c4)c23)=C1
InChIInChI=1S/C20H18N4O3S/c1-12-11-24(13(2)23-12)20(25)17-10-22-19-18(17)16(7-8-21-19)14-5-4-6-15(9-14)28(3,26)27/h4-11,13H,1-3H3/p+1
InChIKeyYXDXSQHHJBSGBT-UHFFFAOYSA-O
XLogP2.68
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 59506860) is (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CC1=NC(C)[N+](C(=O)c2c[nH]c3nccc(-c4cccc(S(C)(=O)=O)c4)c23)=C1.
What is the InChIKey of (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is YXDXSQHHJBSGBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4O3S/c1-12-11-24(13(2)23-12)20(25)17-10-22-19-18(17)16(7-8-21-19)14-5-4-6-15(9-14)28(3,26)27/h4-11,13H,1-3H3/p+1.
What are the key properties of (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-2H-imidazol-1-ium-1-yl)-[4-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 59506860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).