N-(furan-2-ylmethyl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 220559
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCc1occc1)C2
• Canonical SMILES: O=C(NCc1ccco1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N4O3/c25-19(22-12-14-4-3-11-27-14)7-9-21-20(26)24-10-8-16-15-5-1-2-6-17(15)23-18(16)13-24/h1-6,11,23H,7-10,12-13H2,(H,21,26)(H,22,25)
• InChIKey: RFAMIOWEGSTFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164276469
• PubChem CID: 42506551

CALCULATED PROPERTIES

• Acid pKa: 13.769262
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0067682
• LogD (pH = 7.4): 1.0067682
• Log P: 1.0067683
• Molar Refractivity: 101.2253 cm^3
• Polarizability: 39.536495 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds