1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine

C13H16N4O2S — CID 22574067

IUPAC1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine
SMILESCS(=O)(=O)c1cn(CC2=NCCN2)c2ccc(N)cc12
InChIInChI=1S/C13H16N4O2S/c1-20(18,19)12-7-17(8-13-15-4-5-16-13)11-3-2-9(14)6-10(11)12/h2-3,6-7H,4-5,8,14H2,1H3,(H,15,16)
InChIKeyWCOOPYPIRSMJGU-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.63
Rot. Bonds3

About 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine

1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine (PubChem CID 22574067) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine.

Molecular Properties

Compound Name1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine
PubChem CID22574067
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine
SMILESCS(=O)(=O)c1cn(CC2=NCCN2)c2ccc(N)cc12
InChIInChI=1S/C13H16N4O2S/c1-20(18,19)12-7-17(8-13-15-4-5-16-13)11-3-2-9(14)6-10(11)12/h2-3,6-7H,4-5,8,14H2,1H3,(H,15,16)
InChIKeyWCOOPYPIRSMJGU-UHFFFAOYSA-N
XLogP0.63
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine?
The IUPAC name of 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine (CID 22574067) is 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine.
What is the SMILES notation for 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine?
The canonical SMILES for 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine is CS(=O)(=O)c1cn(CC2=NCCN2)c2ccc(N)cc12.
What is the InChIKey of 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine?
The InChIKey is WCOOPYPIRSMJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-20(18,19)12-7-17(8-13-15-4-5-16-13)11-3-2-9(14)6-10(11)12/h2-3,6-7H,4-5,8,14H2,1H3,(H,15,16).
What are the key properties of 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine?
1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine has a molecular weight of 292.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methylsulfonylindol-5-amine is sourced from PubChem (CID 22574067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).