2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid

C21H23NO4 — CID 4545229

IUPAC2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3ccc(CC)cc3c2CC(=O)O)ccc1OC
InChIInChI=1S/C21H23NO4/c1-4-13-6-8-17-15(10-13)16(12-20(23)24)21(22-17)14-7-9-18(25-3)19(11-14)26-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyGCYLIWKBSIALDP-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.43
Rot. Bonds7

About 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid

2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid (PubChem CID 4545229) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
PubChem CID4545229
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3ccc(CC)cc3c2CC(=O)O)ccc1OC
InChIInChI=1S/C21H23NO4/c1-4-13-6-8-17-15(10-13)16(12-20(23)24)21(22-17)14-7-9-18(25-3)19(11-14)26-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyGCYLIWKBSIALDP-UHFFFAOYSA-N
XLogP4.43
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3919080
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
CID 3936804
2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3928874
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 5178420
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4551548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid (CID 4545229) is 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid is CCOc1cc(-c2[nH]c3ccc(CC)cc3c2CC(=O)O)ccc1OC.
What is the InChIKey of 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid?
The InChIKey is GCYLIWKBSIALDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-13-6-8-17-15(10-13)16(12-20(23)24)21(22-17)14-7-9-18(25-3)19(11-14)26-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid?
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.43, 7 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)-5-ethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4545229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).