2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid

C17H21BrN2O4 — CID 155437454

IUPAC2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid
SMILESCC(Oc1cc2nn(C3CCC(CO)CC3)cc2cc1Br)C(=O)O
InChIInChI=1S/C17H21BrN2O4/c1-10(17(22)23)24-16-7-15-12(6-14(16)18)8-20(19-15)13-4-2-11(9-21)3-5-13/h6-8,10-11,13,21H,2-5,9H2,1H3,(H,22,23)
InChIKeyLAFAZSGIDVTGDV-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.37
Rot. Bonds5

About 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid

2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid (PubChem CID 155437454) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid
PubChem CID155437454
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid
SMILESCC(Oc1cc2nn(C3CCC(CO)CC3)cc2cc1Br)C(=O)O
InChIInChI=1S/C17H21BrN2O4/c1-10(17(22)23)24-16-7-15-12(6-14(16)18)8-20(19-15)13-4-2-11(9-21)3-5-13/h6-8,10-11,13,21H,2-5,9H2,1H3,(H,22,23)
InChIKeyLAFAZSGIDVTGDV-UHFFFAOYSA-N
XLogP3.37
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid?
The IUPAC name of 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid (CID 155437454) is 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid.
What is the SMILES notation for 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid?
The canonical SMILES for 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid is CC(Oc1cc2nn(C3CCC(CO)CC3)cc2cc1Br)C(=O)O.
What is the InChIKey of 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid?
The InChIKey is LAFAZSGIDVTGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-10(17(22)23)24-16-7-15-12(6-14(16)18)8-20(19-15)13-4-2-11(9-21)3-5-13/h6-8,10-11,13,21H,2-5,9H2,1H3,(H,22,23).
What are the key properties of 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid?
2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid has a molecular weight of 397.27 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[4-(hydroxymethyl)cyclohexyl]indazol-6-yl]oxypropanoic acid is sourced from PubChem (CID 155437454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).