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

C23H19N3O4 — CID 25102379

IUPAC4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C23H19N3O4/c1-30-18-12-10-16(11-13-18)22(27)21-19-4-2-3-5-20(19)26(29)25(21)14-15-6-8-17(9-7-15)23(24)28/h2-13H,14H2,1H3,(H2,24,28)
InChIKeySJBNFMIRSTVVCH-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.66
Rot. Bonds6

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

4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide (PubChem CID 25102379) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide
PubChem CID25102379
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C23H19N3O4/c1-30-18-12-10-16(11-13-18)22(27)21-19-4-2-3-5-20(19)26(29)25(21)14-15-6-8-17(9-7-15)23(24)28/h2-13H,14H2,1H3,(H2,24,28)
InChIKeySJBNFMIRSTVVCH-UHFFFAOYSA-N
XLogP2.66
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
3-methoxy-N-[(4-methylphenyl)methyl]-2-propylindazole-6-carboxamide
CID 11958421
N,2-diethyl-3-methoxy-N-(4-methoxyphenyl)indazole-6-carboxamide
CID 11958438
2H-Indazole-6-carboxamide, 3-methoxy-2-methyl-N-(4-phenylbutyl)-
CID 11958682
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
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
2-(4-carbamoylbenzyl)-6-methoxy-3-(4-methoxybenzoyl)-2H-indazole 1-oxide
CID 25161698

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
The IUPAC name of 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide (CID 25102379) is 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide is COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
The InChIKey is SJBNFMIRSTVVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-30-18-12-10-16(11-13-18)22(27)21-19-4-2-3-5-20(19)26(29)25(21)14-15-6-8-17(9-7-15)23(24)28/h2-13H,14H2,1H3,(H2,24,28).
What are the key properties of 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide?
4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide has a molecular weight of 401.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxybenzoyl)-1-oxidoindazol-1-ium-2-yl]methyl]benzamide is sourced from PubChem (CID 25102379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).