4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one

C19H17N3O2 — CID 162528916

IUPAC4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
SMILESCn1ncc2ccc(-c3cccc4c3CN(C[C@@H]3CO3)C4=O)cc21
InChIInChI=1S/C19H17N3O2/c1-21-18-7-12(5-6-13(18)8-20-21)15-3-2-4-16-17(15)10-22(19(16)23)9-14-11-24-14/h2-8,14H,9-11H2,1H3/t14-/m1/s1
InChIKeyOVMHBPJGXHHOAF-CQSZACIVSA-N
MW319.36 g/mol
LogP2.59
Rot. Bonds3

About 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one

4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 162528916) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
PubChem CID162528916
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
SMILESCn1ncc2ccc(-c3cccc4c3CN(C[C@@H]3CO3)C4=O)cc21
InChIInChI=1S/C19H17N3O2/c1-21-18-7-12(5-6-13(18)8-20-21)15-3-2-4-16-17(15)10-22(19(16)23)9-14-11-24-14/h2-8,14H,9-11H2,1H3/t14-/m1/s1
InChIKeyOVMHBPJGXHHOAF-CQSZACIVSA-N
XLogP2.59
TPSA50.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one (CID 162528916) is 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one is Cn1ncc2ccc(-c3cccc4c3CN(C[C@@H]3CO3)C4=O)cc21.
What is the InChIKey of 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one?
The InChIKey is OVMHBPJGXHHOAF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-21-18-7-12(5-6-13(18)8-20-21)15-3-2-4-16-17(15)10-22(19(16)23)9-14-11-24-14/h2-8,14H,9-11H2,1H3/t14-/m1/s1.
What are the key properties of 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one?
4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 319.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 162528916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).