2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid

C18H16ClNO4S2 — CID 10047141

IUPAC2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O
InChIInChI=1S/C18H16ClNO4S2/c1-11-18(25-13-5-3-12(19)4-6-13)15-9-14(26(2,23)24)7-8-16(15)20(11)10-17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeySYOJEOWVUQELIW-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.24
Rot. Bonds5

About 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid

2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid (PubChem CID 10047141) has the molecular formula C18H16ClNO4S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid
PubChem CID10047141
Molecular FormulaC18H16ClNO4S2
Molecular Weight409.92 g/mol
Exact Mass409.02
IUPAC Name2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O
InChIInChI=1S/C18H16ClNO4S2/c1-11-18(25-13-5-3-12(19)4-6-13)15-9-14(26(2,23)24)7-8-16(15)20(11)10-17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeySYOJEOWVUQELIW-UHFFFAOYSA-N
XLogP4.24
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid (CID 10047141) is 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid is Cc1c(Sc2ccc(Cl)cc2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid?
The InChIKey is SYOJEOWVUQELIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S2/c1-11-18(25-13-5-3-12(19)4-6-13)15-9-14(26(2,23)24)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-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid?
2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid has a molecular weight of 409.92 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid is sourced from PubChem (CID 10047141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).