1-(1-methyl-1H-indole-4-carbonyl)azepan-4-amine

• ChemBase ID: 715479
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: C(=O)(c1c2ccn(c2ccc1)C)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C16H21N3O/c1-18-10-8-13-14(5-2-6-15(13)18)16(20)19-9-3-4-12(17)7-11-19/h2,5-6,8,10,12H,3-4,7,9,11,17H2,1H3
• InChIKey: NNGPFSINLBBQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-indole-4-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(1-methylindole-4-carbonyl)azepan-4-amine
• Synonyms: 1-[(1-methyl-1H-indol-4-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6968321
• LogD (pH = 7.4): -1.1535115
• Log P: 1.3222167
• Molar Refractivity: 80.9394 cm^3
• Polarizability: 31.999254 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.8
• LOG S: -1.86
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 1