3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid

C17H10F3IN2O3 — CID 148605963

IUPAC3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
SMILESCc1cccc(C(F)(F)F)c1C(=O)n1nc(I)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H10F3IN2O3/c1-8-3-2-4-11(17(18,19)20)13(8)15(24)23-12-7-9(16(25)26)5-6-10(12)14(21)22-23/h2-7H,1H3,(H,25,26)
InChIKeyNDKHRCWKWQPNLL-UHFFFAOYSA-N
MW474.18 g/mol
LogP4.35
Rot. Bonds2

About 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid

3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid (PubChem CID 148605963) has the molecular formula C17H10F3IN2O3 and a molecular weight of 474.18 g/mol. Its IUPAC name is 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
PubChem CID148605963
Molecular FormulaC17H10F3IN2O3
Molecular Weight474.18 g/mol
Exact Mass473.97
IUPAC Name3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
SMILESCc1cccc(C(F)(F)F)c1C(=O)n1nc(I)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H10F3IN2O3/c1-8-3-2-4-11(17(18,19)20)13(8)15(24)23-12-7-9(16(25)26)5-6-10(12)14(21)22-23/h2-7H,1H3,(H,25,26)
InChIKeyNDKHRCWKWQPNLL-UHFFFAOYSA-N
XLogP4.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.18
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid
CID 144572448
1-(2-chloro-6-methylbenzoyl)-3-iodoindazole-6-carbohydrazide
CID 118285958
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid
CID 90039656
(2-chloro-6-methylphenyl)-(3-iodoindazol-1-yl)methanone
CID 118285869
methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 162593598
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191
2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
CID 149361811
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
[2-chloro-6-(trifluoromethyl)phenyl]-(3-methylindazol-1-yl)methanone;ethane
CID 144574802
sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
CID 173468737
4-[6-(carboxymethylamino)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118288251

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
The IUPAC name of 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid (CID 148605963) is 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid.
What is the SMILES notation for 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
The canonical SMILES for 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid is Cc1cccc(C(F)(F)F)c1C(=O)n1nc(I)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
The InChIKey is NDKHRCWKWQPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3IN2O3/c1-8-3-2-4-11(17(18,19)20)13(8)15(24)23-12-7-9(16(25)26)5-6-10(12)14(21)22-23/h2-7H,1H3,(H,25,26).
What are the key properties of 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid has a molecular weight of 474.18 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid is sourced from PubChem (CID 148605963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).