2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid

C19H19NO4S2 — CID 10023245

IUPAC2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O
InChIInChI=1S/C19H19NO4S2/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)25-14-5-7-15(8-6-14)26(3,23)24/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyKQHIXPPVIKOOLR-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.90
Rot. Bonds5

About 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid

2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid (PubChem CID 10023245) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid
PubChem CID10023245
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Name2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O
InChIInChI=1S/C19H19NO4S2/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)25-14-5-7-15(8-6-14)26(3,23)24/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyKQHIXPPVIKOOLR-UHFFFAOYSA-N
XLogP3.90
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid (CID 10023245) is 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid?
The InChIKey is KQHIXPPVIKOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)25-14-5-7-15(8-6-14)26(3,23)24/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid?
2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid has a molecular weight of 389.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid is sourced from PubChem (CID 10023245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).