2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid

C18H16ClNO2S — CID 10043211

IUPAC2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccccc1Cl)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO2S/c1-11-7-8-15-13(9-11)18(12(2)20(15)10-17(21)22)23-16-6-4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeySHWWFGVUTSBGRN-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.15
Rot. Bonds4

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

2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 10043211) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid
PubChem CID10043211
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccccc1Cl)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO2S/c1-11-7-8-15-13(9-11)18(12(2)20(15)10-17(21)22)23-16-6-4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeySHWWFGVUTSBGRN-UHFFFAOYSA-N
XLogP5.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

MK 886
CID 3651377
Azd-1981
CID 11292191
99U9GL8Gbl
CID 105049
MK886 sodium
CID 4519262
3-[(4-chlorophenyl)thio]-2-methyl-4-phenyl-1H-indole-1-acetic Acid
CID 10069991
2-[3-(3-Chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid
CID 9999681
3-[(4-chlorophenyl)thio]-2,5-dimethyl-1H-indole-1-acetic Acid
CID 10020475
2-[3-(4-Chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid
CID 10021510
4-Chloro-3-[(4-chlorophenyl)thio]-2-methyl-1h-indole-1-acetic acid
CID 10021783
2,5-Dimethyl-3-[[4-(methylsulfonyl)phenyl]thio]-1h-indole-1-acetic acid
CID 10023245
3-[(4-Chlorophenyl)thio]-2-methyl-5-phenyl-1h-indole-1-acetic acid
CID 10047003
3-[(4-Chlorophenyl)thio]-2-methyl-5-(methylsulfonyl)-1h-indole-1-acetic acid
CID 10047141

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid (CID 10043211) is 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(Sc1ccccc1Cl)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is SHWWFGVUTSBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-11-7-8-15-13(9-11)18(12(2)20(15)10-17(21)22)23-16-6-4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid has a molecular weight of 345.85 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 10043211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).