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

C19H19NO2S — CID 3936804

IUPAC2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
SMILESCCc1ccc2[nH]c(-c3ccc(SC)cc3)c(CC(=O)O)c2c1
InChIInChI=1S/C19H19NO2S/c1-3-12-4-9-17-15(10-12)16(11-18(21)22)19(20-17)13-5-7-14(23-2)8-6-13/h4-10,20H,3,11H2,1-2H3,(H,21,22)
InChIKeyINSXAZHSZFKVSK-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.75
Rot. Bonds5

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

2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3936804) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3936804
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
SMILESCCc1ccc2[nH]c(-c3ccc(SC)cc3)c(CC(=O)O)c2c1
InChIInChI=1S/C19H19NO2S/c1-3-12-4-9-17-15(10-12)16(11-18(21)22)19(20-17)13-5-7-14(23-2)8-6-13/h4-10,20H,3,11H2,1-2H3,(H,21,22)
InChIKeyINSXAZHSZFKVSK-UHFFFAOYSA-N
XLogP4.75
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 3537629
2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4023025
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229
2-[5-cyclohexyloxy-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 5043240
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4211114
2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3596944
2-[2-(4-ethylphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5217897
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid (CID 3936804) is 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid is CCc1ccc2[nH]c(-c3ccc(SC)cc3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is INSXAZHSZFKVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-3-12-4-9-17-15(10-12)16(11-18(21)22)19(20-17)13-5-7-14(23-2)8-6-13/h4-10,20H,3,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid?
2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3936804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).