3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid

C27H32N2O4 — CID 90142912

About 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90142912) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 90142912
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2ccc3c(COC)nn(CC(C)C)c3c2C)cc1
• InChI: InChI=1S/C27H32N2O4/c1-6-7-21(14-26(30)31)20-8-11-23(12-9-20)33-16-22-10-13-24-25(17-32-5)28-29(15-18(2)3)27(24)19(22)4/h8-13,18,21H,14-17H2,1-5H3,(H,30,31)
• InChIKey: GAQFSRYZTXKTTH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 90142912) is 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3c(COC)nn(CC(C)C)c3c2C)cc1.

What is the InChIKey of 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is GAQFSRYZTXKTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-6-7-21(14-26(30)31)20-8-11-23(12-9-20)33-16-22-10-13-24-25(17-32-5)28-29(15-18(2)3)27(24)19(22)4/h8-13,18,21H,14-17H2,1-5H3,(H,30,31).

What are the key properties of 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?

3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90142912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).