3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid

C27H23FN2O3 — CID 90133221

IUPAC3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3cn(Cc4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C27H23FN2O3/c1-2-3-22(15-27(31)32)21-8-12-25(13-9-21)33-18-20-4-7-23-17-30(29-26(23)14-20)16-19-5-10-24(28)11-6-19/h4-14,17,22H,15-16,18H2,1H3,(H,31,32)
InChIKeyBZDFLVFSPSUBKP-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.38
Rot. Bonds8

About 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133221) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID90133221
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3cn(Cc4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C27H23FN2O3/c1-2-3-22(15-27(31)32)21-8-12-25(13-9-21)33-18-20-4-7-23-17-30(29-26(23)14-20)16-19-5-10-24(28)11-6-19/h4-14,17,22H,15-16,18H2,1H3,(H,31,32)
InChIKeyBZDFLVFSPSUBKP-UHFFFAOYSA-N
XLogP5.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133534
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-[4-[[1-(2,2-dimethylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133187
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 90133221) is 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3cn(Cc4ccc(F)cc4)nc3c2)cc1.
What is the InChIKey of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is BZDFLVFSPSUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-2-3-22(15-27(31)32)21-8-12-25(13-9-21)33-18-20-4-7-23-17-30(29-26(23)14-20)16-19-5-10-24(28)11-6-19/h4-14,17,22H,15-16,18H2,1H3,(H,31,32).
What are the key properties of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 442.49 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).