N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}pyridine-4-carboxamide

• ChemBase ID: 223511
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCNC(=O)c1ccncc1)OC
• InChI: InChI=1S/C19H20N4O4/c1-26-15-3-4-16(27-2)17-13(15)11-14(23-17)19(25)22-10-9-21-18(24)12-5-7-20-8-6-12/h3-8,11,23H,9-10H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: VMUKEJNYHDRUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}pyridine-4-carboxamide

Database IDs

• PubChem SID: 164279421
• PubChem CID: 49652280

CALCULATED PROPERTIES

• Acid pKa: 11.676644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.40619642
• LogD (pH = 7.4): 0.40928757
• Log P: 0.40934756
• Molar Refractivity: 99.8307 cm^3
• Polarizability: 38.63671 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds