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

C19H18ClNO4S2 — CID 21077815

IUPAC2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
SMILESCc1ccc2c(c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C19H18ClNO4S2/c1-11-7-8-15-17(19(11)27(3,24)25)18(12(2)21(15)10-16(22)23)26-14-6-4-5-13(20)9-14/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyXLQGPVWRWOQMCL-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.55
Rot. Bonds5

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

2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid (PubChem CID 21077815) has the molecular formula C19H18ClNO4S2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
PubChem CID21077815
Molecular FormulaC19H18ClNO4S2
Molecular Weight423.94 g/mol
Exact Mass423.04
IUPAC Name2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
SMILESCc1ccc2c(c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C19H18ClNO4S2/c1-11-7-8-15-17(19(11)27(3,24)25)18(12(2)21(15)10-16(22)23)26-14-6-4-5-13(20)9-14/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyXLQGPVWRWOQMCL-UHFFFAOYSA-N
XLogP4.55
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(methanesulfonamido)-3-(3-methoxyphenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 11212310
2-[3-(2-chlorophenyl)sulfanyl-5-fluoro-2,4-dimethylindol-1-yl]acetic acid
CID 10361383
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 141369830
2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739544
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 11573514
3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 122424866
2-[3-(4-chlorophenoxy)-4-(methanesulfonamido)-2-methylindol-1-yl]acetic acid
CID 11611215
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
2-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid
CID 10407275
2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-5-yl)indol-1-yl]acetic acid
CID 68692637

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid (CID 21077815) is 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid is Cc1ccc2c(c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O)c1S(C)(=O)=O.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid?
The InChIKey is XLQGPVWRWOQMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S2/c1-11-7-8-15-17(19(11)27(3,24)25)18(12(2)21(15)10-16(22)23)26-14-6-4-5-13(20)9-14/h4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid?
2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid has a molecular weight of 423.94 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid is sourced from PubChem (CID 21077815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).