sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate

C20H20ClN2NaO3 — CID 129068738

IUPACsodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate
SMILESCC(C)(C)COc1ccc(Cl)cc1Cn1ncc2c(C(=O)[O-])cccc21.[Na+]
InChIInChI=1S/C20H21ClN2O3.Na/c1-20(2,3)12-26-18-8-7-14(21)9-13(18)11-23-17-6-4-5-15(19(24)25)16(17)10-22-23;/h4-10H,11-12H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyUNNRNLNGKRDESJ-UHFFFAOYSA-M
MW394.83 g/mol
LogP0.53
Rot. Bonds5

About sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate

sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate (PubChem CID 129068738) has the molecular formula C20H20ClN2NaO3 and a molecular weight of 394.83 g/mol. Its IUPAC name is sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate
PubChem CID129068738
Molecular FormulaC20H20ClN2NaO3
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Namesodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate
SMILESCC(C)(C)COc1ccc(Cl)cc1Cn1ncc2c(C(=O)[O-])cccc21.[Na+]
InChIInChI=1S/C20H21ClN2O3.Na/c1-20(2,3)12-26-18-8-7-14(21)9-13(18)11-23-17-6-4-5-15(19(24)25)16(17)10-22-23;/h4-10H,11-12H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyUNNRNLNGKRDESJ-UHFFFAOYSA-M
XLogP0.53
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazole-4-carboxylate
CID 129068855
[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate
CID 129069068
1-[[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]methyl]indazole-4-carboxylic acid
CID 89444227
[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate
CID 129068993
sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate
CID 89444768
1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
CID 71610575
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid
CID 71626921
1-benzylindazole-4-carbonyl chloride
CID 88925146
sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 129068971
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methyl]indazol-4-yl]acetate
CID 137397331

Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate?
The IUPAC name of sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate (CID 129068738) is sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate.
What is the SMILES notation for sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate?
The canonical SMILES for sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate is CC(C)(C)COc1ccc(Cl)cc1Cn1ncc2c(C(=O)[O-])cccc21.[Na+].
What is the InChIKey of sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate?
The InChIKey is UNNRNLNGKRDESJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21ClN2O3.Na/c1-20(2,3)12-26-18-8-7-14(21)9-13(18)11-23-17-6-4-5-15(19(24)25)16(17)10-22-23;/h4-10H,11-12H2,1-3H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate?
sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate has a molecular weight of 394.83 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methyl]indazole-4-carboxylate is sourced from PubChem (CID 129068738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).