N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 223772
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H28N4O4/c1-32-21-10-11-22(33-2)24-18(21)14-20(29-24)25(31)27-13-12-26-23(30)9-5-6-16-15-28-19-8-4-3-7-17(16)19/h3-4,7-8,10-11,14-15,28-29H,5-6,9,12-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: GGZIJYUXNREONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-{2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]ethyl}-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164279682
• PubChem CID: 49652479

CALCULATED PROPERTIES

• Acid pKa: 11.677997
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.595084
• LogD (pH = 7.4): 2.5950646
• Log P: 2.5950847
• Molar Refractivity: 126.3275 cm^3
• Polarizability: 50.470974 Å^3
• Polar Surface Area: 108.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds