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

C24H21N3O5 — CID 25161698

IUPAC4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-31-18-9-7-16(8-10-18)23(28)22-20-12-11-19(32-2)13-21(20)27(30)26(22)14-15-3-5-17(6-4-15)24(25)29/h3-13H,14H2,1-2H3,(H2,25,29)
InChIKeyPANJGRFGKYAMKL-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.67
Rot. Bonds7

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

4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide (PubChem CID 25161698) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide
PubChem CID25161698
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-31-18-9-7-16(8-10-18)23(28)22-20-12-11-19(32-2)13-21(20)27(30)26(22)14-15-3-5-17(6-4-15)24(25)29/h3-13H,14H2,1-2H3,(H2,25,29)
InChIKeyPANJGRFGKYAMKL-UHFFFAOYSA-N
XLogP2.67
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.67
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]methyl]benzamide?
The IUPAC name of 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide (CID 25161698) is 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide is COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
The InChIKey is PANJGRFGKYAMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-31-18-9-7-16(8-10-18)23(28)22-20-12-11-19(32-2)13-21(20)27(30)26(22)14-15-3-5-17(6-4-15)24(25)29/h3-13H,14H2,1-2H3,(H2,25,29).
What are the key properties of 4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
4-[[6-methoxy-3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide has a molecular weight of 431.45 g/mol, XLogP of 2.67, 7 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]methyl]benzamide is sourced from PubChem (CID 25161698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).