2-methyl-1-[(1-methylpiperidin-2-yl)methyl]-3-(naphthalene-1-carbonyl)-6-nitro-1H-indole

• ChemBase ID: 125764
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: c1ccc2ccccc2c1C(=O)c1c2ccc([N+](=O)[O-])cc2n(c1C)CC1CCCCN1C
• Canonical SMILES: CN1CCCCC1Cn1c(C)c(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C27H27N3O3/c1-18-26(27(31)23-12-7-9-19-8-3-4-11-22(19)23)24-14-13-20(30(32)33)16-25(24)29(18)17-21-10-5-6-15-28(21)2/h3-4,7-9,11-14,16,21H,5-6,10,15,17H2,1-2H3
• InChIKey: QGNIEJBBHMMNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[(1-methylpiperidin-2-yl)methyl]-3-(naphthalene-1-carbonyl)-6-nitro-1H-indole
• IUPAC Traditional name: 2-methyl-1-[(1-methylpiperidin-2-yl)methyl]-3-(naphthalene-1-carbonyl)-6-nitroindole
• Synonyms: AM-1221

Database IDs

• CAS Number: 335160-53-7
• PubChem SID: 162220111
• PubChem CID: 57458893; 11604318
• Chemspider ID: 26286945
• Wikipedia Title: AM-1221

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9802916
• LogD (pH = 7.4): 4.739456
• Log P: 5.812837
• Molar Refractivity: 131.3726 cm^3
• Polarizability: 51.989437 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false