2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid

C17H15BrN2O3 — CID 137397526

IUPAC2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid
SMILESCCOc1ccc(Br)cc1Cn1cc2cc(C(=O)O)ccc2n1
InChIInChI=1S/C17H15BrN2O3/c1-2-23-16-6-4-14(18)8-13(16)10-20-9-12-7-11(17(21)22)3-5-15(12)19-20/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyYVNIUDNMOJYGAE-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.94
Rot. Bonds5

About 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid

2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid (PubChem CID 137397526) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid
PubChem CID137397526
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid
SMILESCCOc1ccc(Br)cc1Cn1cc2cc(C(=O)O)ccc2n1
InChIInChI=1S/C17H15BrN2O3/c1-2-23-16-6-4-14(18)8-13(16)10-20-9-12-7-11(17(21)22)3-5-15(12)19-20/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyYVNIUDNMOJYGAE-UHFFFAOYSA-N
XLogP3.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid
CID 71626852
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62060234
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
3-ethoxy-4-formylbenzoic acid
CID 21100742
5-(6-carboxy-2-ethoxynaphthalen-1-yl)-6-ethoxynaphthalene-2-carboxylic acid
CID 162348534
2-ethylindazole-5-carboxamide
CID 142796121
3-(2-aminoethyl)-4-ethoxybenzoic acid
CID 82052276
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid (CID 137397526) is 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid is CCOc1ccc(Br)cc1Cn1cc2cc(C(=O)O)ccc2n1.
What is the InChIKey of 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid?
The InChIKey is YVNIUDNMOJYGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-2-23-16-6-4-14(18)8-13(16)10-20-9-12-7-11(17(21)22)3-5-15(12)19-20/h3-9H,2,10H2,1H3,(H,21,22).
What are the key properties of 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid?
2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid has a molecular weight of 375.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 137397526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).