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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Related Compounds

2-ethyl-5-methyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide
CID 22978081
methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
3-ethoxy-N-[(4-methoxyphenyl)methyl]-2-propyl-6-indazolecarboxamide
CID 11958691
N-[(4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxyindazole-6-carboxamide
CID 11958828
2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958829
2-(3-amino-3-oxopropyl)-6-methoxy-3-(4-methylbenzoyl)-2H-indazole 1-oxide
CID 24817250
3-[3-(4-Methoxy-benzoyl)-6-nitro-1-oxy-indazol-2-yl]-propyl-ammonium; chloride
CID 24979623
4-[3-(4-Chloro-benzoyl)-6-methoxy-1-oxy-indazol-2-yl]-butyramide
CID 24979713
7-Methoxy-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 25102643
Ethyl 4-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451628
1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 76900950
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255

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).