2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid

C18H17NO2S — CID 57400872

IUPAC2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O
InChIInChI=1S/C18H17NO2S/c1-12-8-9-16-15(10-12)18(13(2)19(16)11-17(20)21)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyPDLCIHCFWCWZDA-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.49
Rot. Bonds4

About 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid

2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid (PubChem CID 57400872) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid
PubChem CID57400872
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O
InChIInChI=1S/C18H17NO2S/c1-12-8-9-16-15(10-12)18(13(2)19(16)11-17(20)21)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyPDLCIHCFWCWZDA-UHFFFAOYSA-N
XLogP4.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid?
The IUPAC name of 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid (CID 57400872) is 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid?
The canonical SMILES for 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid is Cc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O.
What is the InChIKey of 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid?
The InChIKey is PDLCIHCFWCWZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12-8-9-16-15(10-12)18(13(2)19(16)11-17(20)21)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid?
2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid has a molecular weight of 311.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-3-phenylsulfanylindol-1-yl)acetic acid is sourced from PubChem (CID 57400872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).