dimethyl[(6-nitro-1H-indol-3-yl)methyl]amine

• ChemBase ID: 182190
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: [N+](=O)(c1cc2[nH]cc(c2cc1)CN(C)C)[O-]
• Canonical SMILES: CN(Cc1c[nH]c2c1ccc(c2)[N+](=O)[O-])C
• InChI: InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3
• InChIKey: PMTRDROSYRMMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(6-nitro-1H-indol-3-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(6-nitro-1H-indol-3-yl)methyl]amine

Database IDs

• PubChem SID: 164238100
• PubChem CID: 23385

CALCULATED PROPERTIES

• Acid pKa: 13.78038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3291918
• LogD (pH = 7.4): 0.16969477
• Log P: 1.9533888
• Molar Refractivity: 63.0119 cm^3
• Polarizability: 24.441067 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds