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

C28H26N2O3 — CID 90132936

IUPAC3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H](CCc2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H26N2O3/c1-2-6-22(18-28(31)32)21-10-13-25(14-11-21)33-27(16-9-20-7-4-3-5-8-20)23-12-15-26-24(17-23)19-29-30-26/h3-5,7-8,10-15,17,19,22,27H,9,16,18H2,1H3,(H,29,30)(H,31,32)/t22?,27-/m0/s1
InChIKeyLUPLDCJOPKNWTE-ZUILJJEPSA-N
MW438.53 g/mol
LogP5.90
Rot. Bonds9

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

3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid (PubChem CID 90132936) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
PubChem CID90132936
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H](CCc2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H26N2O3/c1-2-6-22(18-28(31)32)21-10-13-25(14-11-21)33-27(16-9-20-7-4-3-5-8-20)23-12-15-26-24(17-23)19-29-30-26/h3-5,7-8,10-15,17,19,22,27H,9,16,18H2,1H3,(H,29,30)(H,31,32)/t22?,27-/m0/s1
InChIKeyLUPLDCJOPKNWTE-ZUILJJEPSA-N
XLogP5.90
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.90
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-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
CID 90133018
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-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768717
3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
CID 90133288
3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
CID 90133284
(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-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[3-methyl-1-(3-methyl-2H-indazol-6-yl)butoxy]phenyl]hex-4-ynoic acid
CID 90132916
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid (CID 90132936) is 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H](CCc2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid?
The InChIKey is LUPLDCJOPKNWTE-ZUILJJEPSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-6-22(18-28(31)32)21-10-13-25(14-11-21)33-27(16-9-20-7-4-3-5-8-20)23-12-15-26-24(17-23)19-29-30-26/h3-5,7-8,10-15,17,19,22,27H,9,16,18H2,1H3,(H,29,30)(H,31,32)/t22?,27-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid?
3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid has a molecular weight of 438.53 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90132936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).