2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid

C20H21NO3 — CID 4306468

IUPAC2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCCOc1cccc(-c2[nH]c3c(C)cc(C)cc3c2CC(=O)O)c1
InChIInChI=1S/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-17(11-18(22)23)16-9-12(2)8-13(3)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)
InChIKeyLGPLHVJEGVCPFH-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.48
Rot. Bonds5

About 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid

2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid (PubChem CID 4306468) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
PubChem CID4306468
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCCOc1cccc(-c2[nH]c3c(C)cc(C)cc3c2CC(=O)O)c1
InChIInChI=1S/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-17(11-18(22)23)16-9-12(2)8-13(3)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)
InChIKeyLGPLHVJEGVCPFH-UHFFFAOYSA-N
XLogP4.48
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
2-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 4569862
2-[2-(4-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 4280037
2-[5-methoxy-7-methyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3914330
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[2-(4-ethylphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5217897
2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3928874
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[5-methoxy-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5207147
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid (CID 4306468) is 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid is CCOc1cccc(-c2[nH]c3c(C)cc(C)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid?
The InChIKey is LGPLHVJEGVCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-17(11-18(22)23)16-9-12(2)8-13(3)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid?
2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4306468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).