2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid

C21H23NO3 — CID 20529195

IUPAC2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid
SMILESCc1ccc(-c2c(C)n(C)c3ccc(OC(C)(C)C(=O)O)cc23)cc1
InChIInChI=1S/C21H23NO3/c1-13-6-8-15(9-7-13)19-14(2)22(5)18-11-10-16(12-17(18)19)25-21(3,4)20(23)24/h6-12H,1-5H3,(H,23,24)
InChIKeySAUWOZXIYMIXIT-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.70
Rot. Bonds4

About 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid

2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 20529195) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid
PubChem CID20529195
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid
SMILESCc1ccc(-c2c(C)n(C)c3ccc(OC(C)(C)C(=O)O)cc23)cc1
InChIInChI=1S/C21H23NO3/c1-13-6-8-15(9-7-13)19-14(2)22(5)18-11-10-16(12-17(18)19)25-21(3,4)20(23)24/h6-12H,1-5H3,(H,23,24)
InChIKeySAUWOZXIYMIXIT-UHFFFAOYSA-N
XLogP4.70
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid (CID 20529195) is 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid is Cc1ccc(-c2c(C)n(C)c3ccc(OC(C)(C)C(=O)O)cc23)cc1.
What is the InChIKey of 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is SAUWOZXIYMIXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13-6-8-15(9-7-13)19-14(2)22(5)18-11-10-16(12-17(18)19)25-21(3,4)20(23)24/h6-12H,1-5H3,(H,23,24).
What are the key properties of 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid?
2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 20529195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).