1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol

C19H21NOS — CID 53299876

IUPAC1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol
SMILESCc1c(C)n(CC(O)CSc2ccccc2)c2ccccc12
InChIInChI=1S/C19H21NOS/c1-14-15(2)20(19-11-7-6-10-18(14)19)12-16(21)13-22-17-8-4-3-5-9-17/h3-11,16,21H,12-13H2,1-2H3
InChIKeyHHFUYSUUMGCGIO-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.41
Rot. Bonds5

About 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol

1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol (PubChem CID 53299876) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol
PubChem CID53299876
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol
SMILESCc1c(C)n(CC(O)CSc2ccccc2)c2ccccc12
InChIInChI=1S/C19H21NOS/c1-14-15(2)20(19-11-7-6-10-18(14)19)12-16(21)13-22-17-8-4-3-5-9-17/h3-11,16,21H,12-13H2,1-2H3
InChIKeyHHFUYSUUMGCGIO-UHFFFAOYSA-N
XLogP4.41
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol (CID 53299876) is 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol is Cc1c(C)n(CC(O)CSc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol?
The InChIKey is HHFUYSUUMGCGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-14-15(2)20(19-11-7-6-10-18(14)19)12-16(21)13-22-17-8-4-3-5-9-17/h3-11,16,21H,12-13H2,1-2H3.
What are the key properties of 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol?
1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol has a molecular weight of 311.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 53299876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).