2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid

C18H16ClNO3S — CID 68617608

IUPAC2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
SMILESCSc1ccc2c(c1)c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO3S/c1-11-18(23-13-5-3-12(19)4-6-13)15-9-14(24-2)7-8-16(15)20(11)10-17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyIEBKCQWDMGTVMC-UHFFFAOYSA-N
MW361.85 g/mol
LogP5.20
Rot. Bonds5

About 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid

2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid (PubChem CID 68617608) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
PubChem CID68617608
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
SMILESCSc1ccc2c(c1)c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO3S/c1-11-18(23-13-5-3-12(19)4-6-13)15-9-14(24-2)7-8-16(15)20(11)10-17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyIEBKCQWDMGTVMC-UHFFFAOYSA-N
XLogP5.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid (CID 68617608) is 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid is CSc1ccc2c(c1)c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid?
The InChIKey is IEBKCQWDMGTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11-18(23-13-5-3-12(19)4-6-13)15-9-14(24-2)7-8-16(15)20(11)10-17(21)22/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid?
2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid has a molecular weight of 361.85 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid is sourced from PubChem (CID 68617608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).