6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 543096
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c1-25-12-9-18-7-8-21(17-23(18)25)24(28)27-11-4-10-26(13-14-27)22-15-19-5-2-3-6-20(19)16-22/h2-3,5-9,12,17,22H,4,10-11,13-16H2,1H3
• InChIKey: XISWQQVZJIXFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylindole
• Synonyms: 6-{[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): 0.73090047
• LogD (pH = 7.4): 2.480602
• Log P: 3.6135454
• Molar Refractivity: 114.1759 cm^3
• Polarizability: 44.41903 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: 3.32
• LOG S: -4.76
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2