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

C24H26N2O5S — CID 90133018

IUPAC3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CCCS(C)(=O)=O)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C24H26N2O5S/c1-3-5-18(15-24(27)28)17-7-10-21(11-8-17)31-23(6-4-13-32(2,29)30)19-9-12-22-20(14-19)16-25-26-22/h7-12,14,16,18,23H,4,6,13,15H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyALRJUCJMUQWDMV-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.09
Rot. Bonds10

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

3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133018) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
PubChem CID90133018
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CCCS(C)(=O)=O)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C24H26N2O5S/c1-3-5-18(15-24(27)28)17-7-10-21(11-8-17)31-23(6-4-13-32(2,29)30)19-9-12-22-20(14-19)16-25-26-22/h7-12,14,16,18,23H,4,6,13,15H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyALRJUCJMUQWDMV-UHFFFAOYSA-N
XLogP4.09
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid (CID 90133018) is 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(CCCS(C)(=O)=O)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ALRJUCJMUQWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-3-5-18(15-24(27)28)17-7-10-21(11-8-17)31-23(6-4-13-32(2,29)30)19-9-12-22-20(14-19)16-25-26-22/h7-12,14,16,18,23H,4,6,13,15H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid?
3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid has a molecular weight of 454.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).