3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid

C12H12BrN3O3 — CID 170573068

IUPAC3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
SMILESCOc1cc2nn(C3CN(C(=O)O)C3)cc2cc1Br
InChIInChI=1S/C12H12BrN3O3/c1-19-11-3-10-7(2-9(11)13)4-16(14-10)8-5-15(6-8)12(17)18/h2-4,8H,5-6H2,1H3,(H,17,18)
InChIKeyIWVFSQCYYBCRRR-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.34
Rot. Bonds2

About 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid

3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid (PubChem CID 170573068) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
PubChem CID170573068
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
SMILESCOc1cc2nn(C3CN(C(=O)O)C3)cc2cc1Br
InChIInChI=1S/C12H12BrN3O3/c1-19-11-3-10-7(2-9(11)13)4-16(14-10)8-5-15(6-8)12(17)18/h2-4,8H,5-6H2,1H3,(H,17,18)
InChIKeyIWVFSQCYYBCRRR-UHFFFAOYSA-N
XLogP2.34
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-methoxy-2-piperidin-4-ylindazole
CID 170334625
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481
[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl] N-methylcarbamate
CID 175450354
[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]methyl N-methylcarbamate
CID 170227743
(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol
CID 163396628
5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole
CID 170334877
(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557167
(3S,4R)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557182
2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid
CID 155437454
tert-butyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate;methyl 6-methoxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]indazole-5-carboxylate
CID 175927197
4-(5-bromo-6-methoxyindazol-2-yl)-1,3-dimethylcyclohexan-1-ol
CID 167108653
9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 172805725

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid (CID 170573068) is 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid is COc1cc2nn(C3CN(C(=O)O)C3)cc2cc1Br.
What is the InChIKey of 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid?
The InChIKey is IWVFSQCYYBCRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-19-11-3-10-7(2-9(11)13)4-16(14-10)8-5-15(6-8)12(17)18/h2-4,8H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid?
3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 170573068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).