4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid

C16H14BrN3O3 — CID 134150923

IUPAC4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid
SMILESO=C(O)c1ccc(C(CO)Nc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C16H14BrN3O3/c17-11-5-13(12-7-18-20-14(12)6-11)19-15(8-21)9-1-3-10(4-2-9)16(22)23/h1-7,15,19,21H,8H2,(H,18,20)(H,22,23)
InChIKeyVUTVNXQZJTXFKK-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.17
Rot. Bonds5

About 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid

4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid (PubChem CID 134150923) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid
PubChem CID134150923
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid
SMILESO=C(O)c1ccc(C(CO)Nc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C16H14BrN3O3/c17-11-5-13(12-7-18-20-14(12)6-11)19-15(8-21)9-1-3-10(4-2-9)16(22)23/h1-7,15,19,21H,8H2,(H,18,20)(H,22,23)
InChIKeyVUTVNXQZJTXFKK-UHFFFAOYSA-N
XLogP3.17
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-bromo-1H-indazol-4-yl)acetic acid
CID 174657901
N-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetamide
CID 146669500
2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid
CID 146669441
4-(6-chloro-1H-indazol-4-yl)benzoic acid
CID 121326739
N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine
CID 146669427
2-bromo-1-(6-bromo-1H-indazol-4-yl)ethanone
CID 130116055
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
6-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-indazol-4-amine
CID 130335345
4-chloro-1H-indazole-6-carboxylic acid
CID 24728396
(2S)-2-(1H-indazol-4-ylamino)propanoic acid
CID 175797922
(3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
CID 157046732
(2S)-2-(2-bromoanilino)-2-phenylethanol
CID 135041919

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid (CID 134150923) is 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid is O=C(O)c1ccc(C(CO)Nc2cc(Br)cc3[nH]ncc23)cc1.
What is the InChIKey of 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid?
The InChIKey is VUTVNXQZJTXFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c17-11-5-13(12-7-18-20-14(12)6-11)19-15(8-21)9-1-3-10(4-2-9)16(22)23/h1-7,15,19,21H,8H2,(H,18,20)(H,22,23).
What are the key properties of 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid?
4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid has a molecular weight of 376.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 134150923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).