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

• ChemBase ID: 223859
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCNC(=O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCNC(=O)c1cccc2c1cc[nH]2)OC
• InChI: InChI=1S/C22H22N4O4/c1-29-18-6-7-19(30-2)20-15(18)12-17(26-20)22(28)25-11-10-24-21(27)14-4-3-5-16-13(14)8-9-23-16/h3-9,12,23,26H,10-11H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: UMXLCQVGAOQXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279769
• PubChem CID: 49652546

CALCULATED PROPERTIES

• Acid pKa: 11.677802
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7257816
• LogD (pH = 7.4): 1.7257619
• Log P: 1.725782
• Molar Refractivity: 113.0741 cm^3
• Polarizability: 44.72888 Å^3
• Polar Surface Area: 108.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds