3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid

C23H24N2O3 — CID 90133288

IUPAC3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(c2ccc3[nH]ncc3c2)C(C)C)cc1
InChIInChI=1S/C23H24N2O3/c1-4-5-17(13-22(26)27)16-6-9-20(10-7-16)28-23(15(2)3)18-8-11-21-19(12-18)14-24-25-21/h6-12,14-15,17,23H,13H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyOTEBFKIJCCAVEN-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.92
Rot. Bonds7

About 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid

3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133288) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
PubChem CID90133288
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(c2ccc3[nH]ncc3c2)C(C)C)cc1
InChIInChI=1S/C23H24N2O3/c1-4-5-17(13-22(26)27)16-6-9-20(10-7-16)28-23(15(2)3)18-8-11-21-19(12-18)14-24-25-21/h6-12,14-15,17,23H,13H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyOTEBFKIJCCAVEN-UHFFFAOYSA-N
XLogP4.92
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid (CID 90133288) is 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(c2ccc3[nH]ncc3c2)C(C)C)cc1.
What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OTEBFKIJCCAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-4-5-17(13-22(26)27)16-6-9-20(10-7-16)28-23(15(2)3)18-8-11-21-19(12-18)14-24-25-21/h6-12,14-15,17,23H,13H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid?
3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).