[3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide

C13H17IN2O2S — CID 67808139

IUPAC[3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide
SMILESCn1cc(CCCI)c2cc(CS(N)(=O)=O)ccc21
InChIInChI=1S/C13H17IN2O2S/c1-16-8-11(3-2-6-14)12-7-10(4-5-13(12)16)9-19(15,17)18/h4-5,7-8H,2-3,6,9H2,1H3,(H2,15,17,18)
InChIKeyFXAFEHICDQUBEK-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.33
Rot. Bonds5

About [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide

[3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide (PubChem CID 67808139) has the molecular formula C13H17IN2O2S and a molecular weight of 392.26 g/mol. Its IUPAC name is [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name[3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide
PubChem CID67808139
Molecular FormulaC13H17IN2O2S
Molecular Weight392.26 g/mol
Exact Mass392.01
IUPAC Name[3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide
SMILESCn1cc(CCCI)c2cc(CS(N)(=O)=O)ccc21
InChIInChI=1S/C13H17IN2O2S/c1-16-8-11(3-2-6-14)12-7-10(4-5-13(12)16)9-19(15,17)18/h4-5,7-8H,2-3,6,9H2,1H3,(H2,15,17,18)
InChIKeyFXAFEHICDQUBEK-UHFFFAOYSA-N
XLogP2.33
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide?
The IUPAC name of [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide (CID 67808139) is [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide.
What is the SMILES notation for [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide?
The canonical SMILES for [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide is Cn1cc(CCCI)c2cc(CS(N)(=O)=O)ccc21.
What is the InChIKey of [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide?
The InChIKey is FXAFEHICDQUBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2S/c1-16-8-11(3-2-6-14)12-7-10(4-5-13(12)16)9-19(15,17)18/h4-5,7-8H,2-3,6,9H2,1H3,(H2,15,17,18).
What are the key properties of [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide?
[3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide has a molecular weight of 392.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-iodopropyl)-1-methylindol-5-yl]methanesulfonamide is sourced from PubChem (CID 67808139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).