2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 697350
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c1-25-22-10-5-4-9-20(22)17-23(25)24(28)27-12-6-11-26(13-14-27)21-15-18-7-2-3-8-19(18)16-21/h2-5,7-10,17,21H,6,11-16H2,1H3
• InChIKey: GTQRTSDDFSKIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylindole
• Synonyms: 2-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6607309
• LogD (pH = 7.4): 2.412503
• Log P: 3.5335467
• Molar Refractivity: 114.0534 cm^3
• Polarizability: 44.424015 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2