3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid

C25H26N2O4 — CID 90133534

IUPAC3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3nn(C[C@@H]4CCOC4)cc3c2)cc1
InChIInChI=1S/C25H26N2O4/c1-2-3-21(13-25(28)29)20-5-7-23(8-6-20)31-17-18-4-9-24-22(12-18)15-27(26-24)14-19-10-11-30-16-19/h4-9,12,15,19,21H,10-11,13-14,16-17H2,1H3,(H,28,29)/t19-,21?/m0/s1
InChIKeyODVZNPFGQMNQGQ-ZQRQZVKFSA-N
MW418.49 g/mol
LogP4.23
Rot. Bonds8

About 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133534) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID90133534
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3nn(C[C@@H]4CCOC4)cc3c2)cc1
InChIInChI=1S/C25H26N2O4/c1-2-3-21(13-25(28)29)20-5-7-23(8-6-20)31-17-18-4-9-24-22(12-18)15-27(26-24)14-19-10-11-30-16-19/h4-9,12,15,19,21H,10-11,13-14,16-17H2,1H3,(H,28,29)/t19-,21?/m0/s1
InChIKeyODVZNPFGQMNQGQ-ZQRQZVKFSA-N
XLogP4.23
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133221
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(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-[[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
6-methoxy-2-(oxolan-3-ylmethyl)indazole-5-carboxylic acid
CID 163284367
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
(3S)-3-[4-[[1-(3-methylbutyl)indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133077
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 90133534) is 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3nn(C[C@@H]4CCOC4)cc3c2)cc1.
What is the InChIKey of 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ODVZNPFGQMNQGQ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-3-21(13-25(28)29)20-5-7-23(8-6-20)31-17-18-4-9-24-22(12-18)15-27(26-24)14-19-10-11-30-16-19/h4-9,12,15,19,21H,10-11,13-14,16-17H2,1H3,(H,28,29)/t19-,21?/m0/s1.
What are the key properties of 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[(3S)-oxolan-3-yl]methyl]indazol-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).