2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol

C19H21NO2S — CID 70694767

IUPAC2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol
SMILESCc1c(C)n(CC(O)CSc2ccccc2O)c2ccccc12
InChIInChI=1S/C19H21NO2S/c1-13-14(2)20(17-8-4-3-7-16(13)17)11-15(21)12-23-19-10-6-5-9-18(19)22/h3-10,15,21-22H,11-12H2,1-2H3
InChIKeyFGXUPLBTGJHVGS-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.12
Rot. Bonds5

About 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol

2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol (PubChem CID 70694767) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol.

Molecular Properties

Compound Name2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol
PubChem CID70694767
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol
SMILESCc1c(C)n(CC(O)CSc2ccccc2O)c2ccccc12
InChIInChI=1S/C19H21NO2S/c1-13-14(2)20(17-8-4-3-7-16(13)17)11-15(21)12-23-19-10-6-5-9-18(19)22/h3-10,15,21-22H,11-12H2,1-2H3
InChIKeyFGXUPLBTGJHVGS-UHFFFAOYSA-N
XLogP4.12
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol?
The IUPAC name of 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol (CID 70694767) is 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol.
What is the SMILES notation for 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol?
The canonical SMILES for 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol is Cc1c(C)n(CC(O)CSc2ccccc2O)c2ccccc12.
What is the InChIKey of 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol?
The InChIKey is FGXUPLBTGJHVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-13-14(2)20(17-8-4-3-7-16(13)17)11-15(21)12-23-19-10-6-5-9-18(19)22/h3-10,15,21-22H,11-12H2,1-2H3.
What are the key properties of 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol?
2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol has a molecular weight of 327.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol is sourced from PubChem (CID 70694767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).