2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid

C22H25NO4 — CID 118726611

IUPAC2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C22H25NO4/c1-14-11-23(12-15-5-8-20(24)18(9-15)22(2,3)4)19-7-6-16(10-17(14)19)27-13-21(25)26/h5-11,24H,12-13H2,1-4H3,(H,25,26)
InChIKeyUUSGOCUCTMEHCS-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.46
Rot. Bonds5

About 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid

2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (PubChem CID 118726611) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
PubChem CID118726611
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C22H25NO4/c1-14-11-23(12-15-5-8-20(24)18(9-15)22(2,3)4)19-7-6-16(10-17(14)19)27-13-21(25)26/h5-11,24H,12-13H2,1-4H3,(H,25,26)
InChIKeyUUSGOCUCTMEHCS-UHFFFAOYSA-N
XLogP4.46
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (CID 118726611) is 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is Cc1cn(Cc2ccc(O)c(C(C)(C)C)c2)c2ccc(OCC(=O)O)cc12.
What is the InChIKey of 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The InChIKey is UUSGOCUCTMEHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-11-23(12-15-5-8-20(24)18(9-15)22(2,3)4)19-7-6-16(10-17(14)19)27-13-21(25)26/h5-11,24H,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid has a molecular weight of 367.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).