1-(1H-indol-3-yl)-2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}ethan-1-one

• ChemBase ID: 185583
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)c1c[nH]c3c1cccc3)CC2
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC3c1n2CCN3CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O/c1-16-9-10-22-19(13-16)18-6-4-8-23-25(18)28(22)12-11-27(23)15-24(29)20-14-26-21-7-3-2-5-17(20)21/h2-3,5,7,9-10,13-14,23,26H,4,6,8,11-12,15H2,1H3
• InChIKey: YBTJMDGSRKIECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}ethan-1-one
• IUPAC Traditional name: 1-(1H-indol-3-yl)-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}ethanone

Database IDs

• PubChem SID: 164241493
• PubChem CID: 4209404

CALCULATED PROPERTIES

• Acid pKa: 13.192675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4685154
• LogD (pH = 7.4): 4.812025
• Log P: 4.8187556
• Molar Refractivity: 116.7036 cm^3
• Polarizability: 46.911266 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds