2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid

C21H18BrN3O3 — CID 155316580

IUPAC2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid
SMILESO=C(O)n1c(-c2nn(C3CCCCO3)c3ccc(Br)cc23)cc2ccccc21
InChIInChI=1S/C21H18BrN3O3/c22-14-8-9-17-15(12-14)20(23-25(17)19-7-3-4-10-28-19)18-11-13-5-1-2-6-16(13)24(18)21(26)27/h1-2,5-6,8-9,11-12,19H,3-4,7,10H2,(H,26,27)
InChIKeyJFYICVVGQFVBOY-UHFFFAOYSA-N
MW440.30 g/mol
LogP5.65
Rot. Bonds2

About 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid

2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid (PubChem CID 155316580) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid
PubChem CID155316580
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid
SMILESO=C(O)n1c(-c2nn(C3CCCCO3)c3ccc(Br)cc23)cc2ccccc21
InChIInChI=1S/C21H18BrN3O3/c22-14-8-9-17-15(12-14)20(23-25(17)19-7-3-4-10-28-19)18-11-13-5-1-2-6-16(13)24(18)21(26)27/h1-2,5-6,8-9,11-12,19H,3-4,7,10H2,(H,26,27)
InChIKeyJFYICVVGQFVBOY-UHFFFAOYSA-N
XLogP5.65
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
CID 129411061
5-bromo-3-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)indazole
CID 166551429
5-bromo-3-(cyclopropylmethyl)-1-(oxan-2-yl)indazole
CID 166722465
3-bromo-1-(oxolan-2-yl)indazole
CID 175417503
3-chloro-1-(oxan-2-yl)indazole
CID 66909910
6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 86676267
5-bromo-1-(oxan-2-yl)-N-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]indazole-3-carboxamide
CID 139431399
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
CID 22480208
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 160781012

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid?
The IUPAC name of 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid (CID 155316580) is 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid?
The canonical SMILES for 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid is O=C(O)n1c(-c2nn(C3CCCCO3)c3ccc(Br)cc23)cc2ccccc21.
What is the InChIKey of 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid?
The InChIKey is JFYICVVGQFVBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c22-14-8-9-17-15(12-14)20(23-25(17)19-7-3-4-10-28-19)18-11-13-5-1-2-6-16(13)24(18)21(26)27/h1-2,5-6,8-9,11-12,19H,3-4,7,10H2,(H,26,27).
What are the key properties of 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid?
2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid has a molecular weight of 440.30 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid is sourced from PubChem (CID 155316580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).