3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid

C23H28N2O3 — CID 68828710

IUPAC3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid
SMILESCCC(CC)COc1ccc(CC(C)C(=O)O)cc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C23H28N2O3/c1-4-16(5-2)14-28-22-9-6-17(10-15(3)23(26)27)11-20(22)18-7-8-21-19(12-18)13-24-25-21/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyOPYGUNVPHBKMJB-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.31
Rot. Bonds9

About 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid

3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid (PubChem CID 68828710) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid
PubChem CID68828710
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid
SMILESCCC(CC)COc1ccc(CC(C)C(=O)O)cc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C23H28N2O3/c1-4-16(5-2)14-28-22-9-6-17(10-15(3)23(26)27)11-20(22)18-7-8-21-19(12-18)13-24-25-21/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyOPYGUNVPHBKMJB-UHFFFAOYSA-N
XLogP5.31
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
CID 68825360
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
CID 68826528
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid
CID 68829756
3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
CID 68826339
methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1H-indazol-5-yl)phenyl]propanoate
CID 22559222
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828892
(2R)-1-(1H-indazol-5-yl)propan-2-amine
CID 146673459
3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558742
5-[2-(3-ethylphenyl)-3-pyridinyl]-1H-indazole
CID 90095205
2-(1H-indazol-5-yl)acetic acid
CID 39103838

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid (CID 68828710) is 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid is CCC(CC)COc1ccc(CC(C)C(=O)O)cc1-c1ccc2[nH]ncc2c1.
What is the InChIKey of 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is OPYGUNVPHBKMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-16(5-2)14-28-22-9-6-17(10-15(3)23(26)27)11-20(22)18-7-8-21-19(12-18)13-24-25-21/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid?
3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 380.49 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68828710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).