2-(4-methyl-1,4-diazepane-1-carbonyl)-1H-indole

• ChemBase ID: 272792
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H19N3O/c1-17-7-4-8-18(10-9-17)15(19)14-11-12-5-2-3-6-13(12)16-14/h2-3,5-6,11,16H,4,7-10H2,1H3
• InChIKey: JEAOOJVVTOKESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepane-1-carbonyl)-1H-indole
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepane-1-carbonyl)-1H-indole
• Synonyms: 2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1H-indole

Database IDs

• MDL Number: MFCD12740047
• PubChem SID: 164328702
• PubChem CID: 43398194

CALCULATED PROPERTIES

• Acid pKa: 12.328352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1257603
• LogD (pH = 7.4): 0.6151703
• Log P: 1.1970807
• Molar Refractivity: 76.8093 cm^3
• Polarizability: 30.239285 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%