bis(2-(2-methyl-1H-indol-1-yl)ethan-1-amine); sulfuric acid

• ChemBase ID: 143748
• Molecular Formular: C22H30N4O4S
• Molecular Mass: 446.563
• Monoisotopic Mass: 446.19877646
• SMILES: Cc1cc2ccccc2n1CCN.Cc1cc2ccccc2n1CCN.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCCn1c(C)cc2c1cccc2.NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/2C11H14N2.H2O4S/c2*1-9-8-10-4-2-3-5-11(10)13(9)7-6-12;1-5(2,3)4/h2*2-5,8H,6-7,12H2,1H3;(H2,1,2,3,4)
• InChIKey: DOAYSTMKKLPMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(2-methyl-1H-indol-1-yl)ethan-1-amine); sulfuric acid
• IUPAC Traditional name: bis(2-(2-methylindol-1-yl)ethanamine); sulfuric acid
• Synonyms: 2-(2-Methyl-1H-indol-1-yl)ethanamine hemisulfate

Database IDs

• MDL Number: MFCD18071241
• PubChem SID: 162237965
• PubChem CID: 53398913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3053523
• LogD (pH = 7.4): -0.5182621
• Log P: 1.6982614
• Molar Refractivity: 55.1407 cm^3
• Polarizability: 22.531288 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H30N4O4S

DETAILS

Sigma Aldrich - CBR00955

Other Notes
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