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

C18H17NO2S — CID 2043769

IUPAC2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)O)n2C
InChIInChI=1S/C18H17NO2S/c1-12-8-9-15-14(10-12)18(16(19(15)2)11-17(20)21)22-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyRFNMMSVHBUVLOM-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.27
Rot. Bonds4

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

2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid (PubChem CID 2043769) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid
PubChem CID2043769
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid
SMILESCc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)O)n2C
InChIInChI=1S/C18H17NO2S/c1-12-8-9-15-14(10-12)18(16(19(15)2)11-17(20)21)22-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyRFNMMSVHBUVLOM-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid?
The IUPAC name of 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid (CID 2043769) is 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid?
The canonical SMILES for 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid is Cc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)O)n2C.
What is the InChIKey of 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid?
The InChIKey is RFNMMSVHBUVLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12-8-9-15-14(10-12)18(16(19(15)2)11-17(20)21)22-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid?
2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid has a molecular weight of 311.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid is sourced from PubChem (CID 2043769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).