3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid

C15H16BrClN2O3 — CID 171613449

IUPAC3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
SMILESO=C(O)CCc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C15H16BrClN2O3/c16-15-9(4-5-14(20)21)11(17)7-12-10(15)8-18-19(12)13-3-1-2-6-22-13/h7-8,13H,1-6H2,(H,20,21)
InChIKeyNWLRSJLIVOJMIX-UHFFFAOYSA-N
MW387.66 g/mol
LogP4.17
Rot. Bonds4

About 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid

3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid (PubChem CID 171613449) has the molecular formula C15H16BrClN2O3 and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
PubChem CID171613449
Molecular FormulaC15H16BrClN2O3
Molecular Weight387.66 g/mol
Exact Mass386.00
IUPAC Name3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
SMILESO=C(O)CCc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C15H16BrClN2O3/c16-15-9(4-5-14(20)21)11(17)7-12-10(15)8-18-19(12)13-3-1-2-6-22-13/h7-8,13H,1-6H2,(H,20,21)
InChIKeyNWLRSJLIVOJMIX-UHFFFAOYSA-N
XLogP4.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid (CID 171613449) is 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid is O=C(O)CCc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid?
The InChIKey is NWLRSJLIVOJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2O3/c16-15-9(4-5-14(20)21)11(17)7-12-10(15)8-18-19(12)13-3-1-2-6-22-13/h7-8,13H,1-6H2,(H,20,21).
What are the key properties of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid?
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid has a molecular weight of 387.66 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid is sourced from PubChem (CID 171613449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).