N-(1H-indol-5-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 220571
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc3c([nH]cc3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N5O2/c28-21(25-15-5-6-18-14(11-15)7-9-23-18)12-24-22(29)27-10-8-17-16-3-1-2-4-19(16)26-20(17)13-27/h1-7,9,11,23,26H,8,10,12-13H2,(H,24,29)(H,25,28)
• InChIKey: NNBDBXFVTXOQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164276481
• PubChem CID: 42506567

CALCULATED PROPERTIES

• Acid pKa: 13.24649
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.1013663
• LogD (pH = 7.4): 2.1013658
• Log P: 2.1013663
• Molar Refractivity: 112.1673 cm^3
• Polarizability: 44.202236 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds