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

C18H16ClNO2S — CID 10405318

IUPAC2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(Sc1cccc(Cl)c1)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO2S/c1-11-6-7-16-15(8-11)18(12(2)20(16)10-17(21)22)23-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyFFCUWXVMSDAPAN-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.15
Rot. Bonds4

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

2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 10405318) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid
PubChem CID10405318
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(Sc1cccc(Cl)c1)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO2S/c1-11-6-7-16-15(8-11)18(12(2)20(16)10-17(21)22)23-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyFFCUWXVMSDAPAN-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid (CID 10405318) is 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(Sc1cccc(Cl)c1)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is FFCUWXVMSDAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-11-6-7-16-15(8-11)18(12(2)20(16)10-17(21)22)23-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid?
2-[3-(3-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-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 10405318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).