[1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium

C22H25FN3O4+ — CID 163428373

IUPAC[1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)[OH2+])c2n1CCF
InChIInChI=1S/C22H24FN3O4/c1-13(2)15-7-4-6-14(3)18(15)12-24-22(30)26-20(27)16-8-5-9-17(21(28)29)19(16)25(26)11-10-23/h4-9,13H,10-12H2,1-3H3,(H,24,30)(H,28,29)/p+1
InChIKeyAOLGVIBYJORXNT-UHFFFAOYSA-O
MW414.46 g/mol
LogP2.83
Rot. Bonds6

About [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium

[1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium (PubChem CID 163428373) has the molecular formula C22H25FN3O4+ and a molecular weight of 414.46 g/mol. Its IUPAC name is [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium.

Molecular Properties

Compound Name[1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium
PubChem CID163428373
Molecular FormulaC22H25FN3O4+
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)[OH2+])c2n1CCF
InChIInChI=1S/C22H24FN3O4/c1-13(2)15-7-4-6-14(3)18(15)12-24-22(30)26-20(27)16-8-5-9-17(21(28)29)19(16)25(26)11-10-23/h4-9,13H,10-12H2,1-3H3,(H,24,30)(H,28,29)/p+1
InChIKeyAOLGVIBYJORXNT-UHFFFAOYSA-O
XLogP2.83
TPSA96.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium?
The IUPAC name of [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium (CID 163428373) is [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium.
What is the SMILES notation for [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium?
The canonical SMILES for [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium is Cc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)[OH2+])c2n1CCF.
What is the InChIKey of [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium?
The InChIKey is AOLGVIBYJORXNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)15-7-4-6-14(3)18(15)12-24-22(30)26-20(27)16-8-5-9-17(21(28)29)19(16)25(26)11-10-23/h4-9,13H,10-12H2,1-3H3,(H,24,30)(H,28,29)/p+1.
What are the key properties of [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium?
[1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium has a molecular weight of 414.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carbonyl]oxidanium is sourced from PubChem (CID 163428373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).