3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid

C25H28N2O3 — CID 90132916

IUPAC3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CC(C)C)c2ccc3c(C)[nH]nc3c2)cc1
InChIInChI=1S/C25H28N2O3/c1-5-6-19(15-25(28)29)18-7-10-21(11-8-18)30-24(13-16(2)3)20-9-12-22-17(4)26-27-23(22)14-20/h7-12,14,16,19,24H,13,15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySQXYOOPYDIFNSF-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.62
Rot. Bonds8

About 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid

3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid (PubChem CID 90132916) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid
PubChem CID90132916
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CC(C)C)c2ccc3c(C)[nH]nc3c2)cc1
InChIInChI=1S/C25H28N2O3/c1-5-6-19(15-25(28)29)18-7-10-21(11-8-18)30-24(13-16(2)3)20-9-12-22-17(4)26-27-23(22)14-20/h7-12,14,16,19,24H,13,15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySQXYOOPYDIFNSF-UHFFFAOYSA-N
XLogP5.62
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid
CID 90133329
3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
CID 90133284
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
CID 90133018
3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
CID 90132936
3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
CID 90133288
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504
(3S)-3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768717
3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 90133063
(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768712
3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133076
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid (CID 90132916) is 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(CC(C)C)c2ccc3c(C)[nH]nc3c2)cc1.
What is the InChIKey of 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid?
The InChIKey is SQXYOOPYDIFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-5-6-19(15-25(28)29)18-7-10-21(11-8-18)30-24(13-16(2)3)20-9-12-22-17(4)26-27-23(22)14-20/h7-12,14,16,19,24H,13,15H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid?
3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90132916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).