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

C22H25NO5 — CID 3921291

IUPAC2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc2[nH]c(-c3ccc(OCC)c(OCC)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C22H25NO5/c1-4-26-15-8-9-18-16(12-15)17(13-21(24)25)22(23-18)14-7-10-19(27-5-2)20(11-14)28-6-3/h7-12,23H,4-6,13H2,1-3H3,(H,24,25)
InChIKeyVETDPVUXUQQIKZ-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.66
Rot. Bonds9

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

2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid (PubChem CID 3921291) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
PubChem CID3921291
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc2[nH]c(-c3ccc(OCC)c(OCC)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C22H25NO5/c1-4-26-15-8-9-18-16(12-15)17(13-21(24)25)22(23-18)14-7-10-19(27-5-2)20(11-14)28-6-3/h7-12,23H,4-6,13H2,1-3H3,(H,24,25)
InChIKeyVETDPVUXUQQIKZ-UHFFFAOYSA-N
XLogP4.66
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4551548
2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5236278
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid (CID 3921291) is 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid is CCOc1ccc2[nH]c(-c3ccc(OCC)c(OCC)c3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid?
The InChIKey is VETDPVUXUQQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-26-15-8-9-18-16(12-15)17(13-21(24)25)22(23-18)14-7-10-19(27-5-2)20(11-14)28-6-3/h7-12,23H,4-6,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid?
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid has a molecular weight of 383.44 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3921291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).