2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid

C20H21NO2S — CID 3596944

IUPAC2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
SMILESCSc1ccc(-c2[nH]c3c(C(C)C)cccc3c2CC(=O)O)cc1
InChIInChI=1S/C20H21NO2S/c1-12(2)15-5-4-6-16-17(11-18(22)23)19(21-20(15)16)13-7-9-14(24-3)10-8-13/h4-10,12,21H,11H2,1-3H3,(H,22,23)
InChIKeyIPGTZGIRBWLNNX-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.31
Rot. Bonds5

About 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid

2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid (PubChem CID 3596944) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
PubChem CID3596944
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
SMILESCSc1ccc(-c2[nH]c3c(C(C)C)cccc3c2CC(=O)O)cc1
InChIInChI=1S/C20H21NO2S/c1-12(2)15-5-4-6-16-17(11-18(22)23)19(21-20(15)16)13-7-9-14(24-3)10-8-13/h4-10,12,21H,11H2,1-3H3,(H,22,23)
InChIKeyIPGTZGIRBWLNNX-UHFFFAOYSA-N
XLogP5.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[7-propan-2-yl-2-(4-propan-2-ylphenyl)-1H-indol-3-yl]acetic acid
CID 3264642
2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3258006
2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
CID 3936804
2-[2-(2,5-dimethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4262212
2-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4211114
2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 3537629
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211
2-[2-(4-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 4280037
2-[7-bromo-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 43542803
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
3-(4-fluorophenyl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187441

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid (CID 3596944) is 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid is CSc1ccc(-c2[nH]c3c(C(C)C)cccc3c2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
The InChIKey is IPGTZGIRBWLNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-12(2)15-5-4-6-16-17(11-18(22)23)19(21-20(15)16)13-7-9-14(24-3)10-8-13/h4-10,12,21H,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid?
2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid has a molecular weight of 339.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3596944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).