1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine

C13H18N2O2S — CID 117178398

IUPAC1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
SMILESCC(C)S(=O)(=O)Cc1cn(C)c2cc(N)ccc12
InChIInChI=1S/C13H18N2O2S/c1-9(2)18(16,17)8-10-7-15(3)13-6-11(14)4-5-12(10)13/h4-7,9H,8,14H2,1-3H3
InChIKeyWIQVNSRIEYORGS-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.08
Rot. Bonds3

About 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine

1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine (PubChem CID 117178398) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
PubChem CID117178398
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
SMILESCC(C)S(=O)(=O)Cc1cn(C)c2cc(N)ccc12
InChIInChI=1S/C13H18N2O2S/c1-9(2)18(16,17)8-10-7-15(3)13-6-11(14)4-5-12(10)13/h4-7,9H,8,14H2,1-3H3
InChIKeyWIQVNSRIEYORGS-UHFFFAOYSA-N
XLogP2.08
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine 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-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine?
The IUPAC name of 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine (CID 117178398) is 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine.
What is the SMILES notation for 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine?
The canonical SMILES for 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine is CC(C)S(=O)(=O)Cc1cn(C)c2cc(N)ccc12.
What is the InChIKey of 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine?
The InChIKey is WIQVNSRIEYORGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)18(16,17)8-10-7-15(3)13-6-11(14)4-5-12(10)13/h4-7,9H,8,14H2,1-3H3.
What are the key properties of 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine?
1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine has a molecular weight of 266.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine is sourced from PubChem (CID 117178398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).