2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine

C13H17BrN2O2S — CID 62564421

IUPAC2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCS(=O)(=O)CCNCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2O2S/c1-19(17,18)9-6-15-5-8-16-7-4-11-10-12(14)2-3-13(11)16/h2-4,7,10,15H,5-6,8-9H2,1H3
InChIKeyMDIDWEHHWJBGAF-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.04
Rot. Bonds6

About 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine

2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 62564421) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID62564421
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCS(=O)(=O)CCNCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2O2S/c1-19(17,18)9-6-15-5-8-16-7-4-11-10-12(14)2-3-13(11)16/h2-4,7,10,15H,5-6,8-9H2,1H3
InChIKeyMDIDWEHHWJBGAF-UHFFFAOYSA-N
XLogP2.04
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine (CID 62564421) is 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine is CS(=O)(=O)CCNCCn1ccc2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is MDIDWEHHWJBGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-19(17,18)9-6-15-5-8-16-7-4-11-10-12(14)2-3-13(11)16/h2-4,7,10,15H,5-6,8-9H2,1H3.
What are the key properties of 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 345.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromoindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 62564421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).