2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid

C20H20ClNO3 — CID 3059432

IUPAC2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCc1c(-c2ccc(Cl)cc2)c2cc(OC(C)(C)C(=O)O)ccc2n1C
InChIInChI=1S/C20H20ClNO3/c1-12-18(13-5-7-14(21)8-6-13)16-11-15(9-10-17(16)22(12)4)25-20(2,3)19(23)24/h5-11H,1-4H3,(H,23,24)
InChIKeyLBOICXLDDQGHNA-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.05
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid

2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 3059432) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid
PubChem CID3059432
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCc1c(-c2ccc(Cl)cc2)c2cc(OC(C)(C)C(=O)O)ccc2n1C
InChIInChI=1S/C20H20ClNO3/c1-12-18(13-5-7-14(21)8-6-13)16-11-15(9-10-17(16)22(12)4)25-20(2,3)19(23)24/h5-11H,1-4H3,(H,23,24)
InChIKeyLBOICXLDDQGHNA-UHFFFAOYSA-N
XLogP5.05
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid (CID 3059432) is 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid is Cc1c(-c2ccc(Cl)cc2)c2cc(OC(C)(C)C(=O)O)ccc2n1C.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is LBOICXLDDQGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-12-18(13-5-7-14(21)8-6-13)16-11-15(9-10-17(16)22(12)4)25-20(2,3)19(23)24/h5-11H,1-4H3,(H,23,24).
What are the key properties of 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid?
2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 357.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1,2-dimethylindol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 3059432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).