2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid

C18H17NO4 — CID 5132997

IUPAC2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CC(=O)O)c(OC)c1
InChIInChI=1S/C18H17NO4/c1-22-11-7-8-13(16(9-11)23-2)18-14(10-17(20)21)12-5-3-4-6-15(12)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyBDFIEAVZPZPBQS-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.48
Rot. Bonds5

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

2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 5132997) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID5132997
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CC(=O)O)c(OC)c1
InChIInChI=1S/C18H17NO4/c1-22-11-7-8-13(16(9-11)23-2)18-14(10-17(20)21)12-5-3-4-6-15(12)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyBDFIEAVZPZPBQS-UHFFFAOYSA-N
XLogP3.48
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid
CID 119225352
(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid
CID 119238171
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4667197
2-[2-[2-(carboxymethoxy)phenyl]-1H-indol-3-yl]acetic acid
CID 70540384
2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 4588074
2-[2-(4-methoxyphenyl)-1H-indol-3-yl]acetic acid;piperidine
CID 159500765
2-[2-(2,5-dimethylphenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 3579332
2-[2-(2,5-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4021038
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 5132997) is 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid is COc1ccc(-c2[nH]c3ccccc3c2CC(=O)O)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is BDFIEAVZPZPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-11-7-8-13(16(9-11)23-2)18-14(10-17(20)21)12-5-3-4-6-15(12)19-18/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 311.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).