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

• ChemBase ID: 220674
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H29N5O2/c32-25(27-14-11-18-16-29-22-8-3-1-6-19(18)22)10-5-13-28-26(33)31-15-12-21-20-7-2-4-9-23(20)30-24(21)17-31/h1-4,6-9,16,29-30H,5,10-15,17H2,(H,27,32)(H,28,33)
• InChIKey: QNJFNNWYEPHVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276584
• PubChem CID: 42506691

CALCULATED PROPERTIES

• Acid pKa: 14.99819
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.6226058
• LogD (pH = 7.4): 2.622606
• Log P: 2.622606
• Molar Refractivity: 129.4309 cm^3
• Polarizability: 51.595367 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds