2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

C20H21NO4S — CID 22280168

IUPAC2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H21NO4S/c1-13-9-19(18(24-2)10-17(13)25-12-20(22)23)26-8-7-14-11-21-16-6-4-3-5-15(14)16/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,22,23)
InChIKeyMHMUKJBDXFYTKB-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.28
Rot. Bonds8

About 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (PubChem CID 22280168) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
PubChem CID22280168
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H21NO4S/c1-13-9-19(18(24-2)10-17(13)25-12-20(22)23)26-8-7-14-11-21-16-6-4-3-5-15(14)16/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,22,23)
InChIKeyMHMUKJBDXFYTKB-UHFFFAOYSA-N
XLogP4.28
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indol-3-ylmethyl)-2-(2-methoxyphenoxy)acetamide
CID 110357480
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
2-[4-[bis(1H-indol-3-yl)methyl]-2-ethoxyphenoxy]acetic acid
CID 2907269
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
S-[4-(1H-indol-3-yl)butyl] ethanethioate
CID 125470849
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (CID 22280168) is 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The InChIKey is MHMUKJBDXFYTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-13-9-19(18(24-2)10-17(13)25-12-20(22)23)26-8-7-14-11-21-16-6-4-3-5-15(14)16/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid has a molecular weight of 371.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is sourced from PubChem (CID 22280168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).