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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Related Compounds

2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
CID 68616764
2-[4-acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-[3-(4-chlorophenoxy)-4-(methanesulfonamido)-2-methylindol-1-yl]acetic acid
CID 11611215
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[5-fluoro-3-[4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]ethylcarbamoyl]phenoxy]-2-methylindol-1-yl]acetic acid
CID 68616416
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
2-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid
CID 10407275
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine
CID 129314883
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554

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).