4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide

C20H21N3O5 — CID 24979719

IUPAC4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2CCCC(N)=O)cc1
InChIInChI=1S/C20H21N3O5/c1-27-14-7-5-13(6-8-14)20(25)19-16-10-9-15(28-2)12-17(16)23(26)22(19)11-3-4-18(21)24/h5-10,12H,3-4,11H2,1-2H3,(H2,21,24)
InChIKeyDBYVCUPQAKRCLZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.79
Rot. Bonds8

About 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide

4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide (PubChem CID 24979719) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide.

Molecular Properties

Compound Name4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide
PubChem CID24979719
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2CCCC(N)=O)cc1
InChIInChI=1S/C20H21N3O5/c1-27-14-7-5-13(6-8-14)20(25)19-16-10-9-15(28-2)12-17(16)23(26)22(19)11-3-4-18(21)24/h5-10,12H,3-4,11H2,1-2H3,(H2,21,24)
InChIKeyDBYVCUPQAKRCLZ-UHFFFAOYSA-N
XLogP1.79
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
The IUPAC name of 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide (CID 24979719) is 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide.
What is the SMILES notation for 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
The canonical SMILES for 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide is COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2CCCC(N)=O)cc1.
What is the InChIKey of 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
The InChIKey is DBYVCUPQAKRCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-14-7-5-13(6-8-14)20(25)19-16-10-9-15(28-2)12-17(16)23(26)22(19)11-3-4-18(21)24/h5-10,12H,3-4,11H2,1-2H3,(H2,21,24).
What are the key properties of 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide?
4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide has a molecular weight of 383.40 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]butanamide is sourced from PubChem (CID 24979719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).