(1S,9R)-11-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 198287
• Molecular Formular: C22H25ClN4O2
• Molecular Mass: 412.9125
• Monoisotopic Mass: 412.16660374
• SMILES: n12c([C@@H]3CN(C(=O)[C@H](Cc4c[nH]c5c4cccc5)N)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: N[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C22H24N4O2.ClH/c23-18(9-15-10-24-19-5-2-1-4-17(15)19)22(28)25-11-14-8-16(13-25)20-6-3-7-21(27)26(20)12-14;/h1-7,10,14,16,18,24H,8-9,11-13,23H2;1H/t14?,16?,18-;/m0./s1
• InChIKey: WPYBJFKXKBFKEB-YYPRXAOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164254197
• PubChem CID: 52993843

CALCULATED PROPERTIES

• Acid pKa: 16.146156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6223888
• LogD (pH = 7.4): 0.07199782
• Log P: 0.72981143
• Molar Refractivity: 110.0533 cm^3
• Polarizability: 42.59214 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds