3-(5-nitro-1H-indol-3-yl)propan-1-amine

• ChemBase ID: 193683
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: [N+](=O)(c1cc2c(c[nH]c2cc1)CCCN)[O-]
• Canonical SMILES: NCCCc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O2/c12-5-1-2-8-7-13-11-4-3-9(14(15)16)6-10(8)11/h3-4,6-7,13H,1-2,5,12H2
• InChIKey: MVCYDPCROLEWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-nitro-1H-indol-3-yl)propan-1-amine
• IUPAC Traditional name: 3-(5-nitro-1H-indol-3-yl)propan-1-amine

Database IDs

• PubChem SID: 164249593
• PubChem CID: 1580500

CALCULATED PROPERTIES

• Acid pKa: 16.40166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1489981
• LogD (pH = 7.4): -0.62651783
• Log P: 1.8709903
• Molar Refractivity: 62.2986 cm^3
• Polarizability: 24.361593 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds