2-(adamantane-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 186578
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C23CC4CC(C2)CC(C3)C4)C1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H26N2O/c25-21(22-10-14-7-15(11-22)9-16(8-14)12-22)24-6-5-20-18(13-24)17-3-1-2-4-19(17)23-20/h1-4,14-16,23H,5-13H2
• InChIKey: DYVFLSCDPKBDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantane-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(adamantane-1-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164242488
• PubChem CID: 3393004

CALCULATED PROPERTIES

• Acid pKa: 15.514249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5745873
• LogD (pH = 7.4): 3.5746088
• Log P: 3.574609
• Molar Refractivity: 99.0005 cm^3
• Polarizability: 39.635925 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds