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

C27H24N2O3 — CID 90133284

IUPAC3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H](Cc2ccccc2)c2cccc3[nH]ncc23)cc1
InChIInChI=1S/C27H24N2O3/c1-2-7-21(17-27(30)31)20-12-14-22(15-13-20)32-26(16-19-8-4-3-5-9-19)23-10-6-11-25-24(23)18-28-29-25/h3-6,8-15,18,21,26H,16-17H2,1H3,(H,28,29)(H,30,31)/t21?,26-/m0/s1
InChIKeyXSMGMFPYLLNHBD-UQTORGHUSA-N
MW424.50 g/mol
LogP5.51
Rot. Bonds8

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

3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133284) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
PubChem CID90133284
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(O[C@@H](Cc2ccccc2)c2cccc3[nH]ncc23)cc1
InChIInChI=1S/C27H24N2O3/c1-2-7-21(17-27(30)31)20-12-14-22(15-13-20)32-26(16-19-8-4-3-5-9-19)23-10-6-11-25-24(23)18-28-29-25/h3-6,8-15,18,21,26H,16-17H2,1H3,(H,28,29)(H,30,31)/t21?,26-/m0/s1
InChIKeyXSMGMFPYLLNHBD-UQTORGHUSA-N
XLogP5.51
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.51
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-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
CID 90132936
(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
3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
3-[4-[1-(1H-indazol-5-yl)-2-methylpropoxy]phenyl]hex-4-ynoic acid
CID 90133288
3-[4-[1-(1H-indazol-5-yl)-4-methylsulfonylbutoxy]phenyl]hex-4-ynoic acid
CID 90133018
(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768712
(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
3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133167
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133116
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid (CID 90133284) is 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H](Cc2ccccc2)c2cccc3[nH]ncc23)cc1.
What is the InChIKey of 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XSMGMFPYLLNHBD-UQTORGHUSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-7-21(17-27(30)31)20-12-14-22(15-13-20)32-26(16-19-8-4-3-5-9-19)23-10-6-11-25-24(23)18-28-29-25/h3-6,8-15,18,21,26H,16-17H2,1H3,(H,28,29)(H,30,31)/t21?,26-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.51, 8 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-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).