2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid

C21H23NO4 — CID 3919080

IUPAC2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3c(C)c(C)ccc3c2CC(=O)O)ccc1OC
InChIInChI=1S/C21H23NO4/c1-5-26-18-10-14(7-9-17(18)25-4)21-16(11-19(23)24)15-8-6-12(2)13(3)20(15)22-21/h6-10,22H,5,11H2,1-4H3,(H,23,24)
InChIKeyZILJDXNHZJUCPH-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid

2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid (PubChem CID 3919080) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
PubChem CID3919080
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3c(C)c(C)ccc3c2CC(=O)O)ccc1OC
InChIInChI=1S/C21H23NO4/c1-5-26-18-10-14(7-9-17(18)25-4)21-16(11-19(23)24)15-8-6-12(2)13(3)20(15)22-21/h6-10,22H,5,11H2,1-4H3,(H,23,24)
InChIKeyZILJDXNHZJUCPH-UHFFFAOYSA-N
XLogP4.49
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3375280
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3963041
2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3928874
2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3258006
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668
2-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3378877
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid (CID 3919080) is 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid is CCOc1cc(-c2[nH]c3c(C)c(C)ccc3c2CC(=O)O)ccc1OC.
What is the InChIKey of 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
The InChIKey is ZILJDXNHZJUCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-5-26-18-10-14(7-9-17(18)25-4)21-16(11-19(23)24)15-8-6-12(2)13(3)20(15)22-21/h6-10,22H,5,11H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3919080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).