4,7-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 219006
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1[nH]c3c(c1)c(OC)ccc3OC)c[nH]2
• InChI: InChI=1S/C22H23N3O4/c1-27-14-4-5-17-15(10-14)13(12-24-17)8-9-23-22(26)18-11-16-19(28-2)6-7-20(29-3)21(16)25-18/h4-7,10-12,24-25H,8-9H2,1-3H3,(H,23,26)
• InChIKey: JGFPVUVRRHWRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 4,7-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide

Database IDs

• PubChem SID: 164274916
• PubChem CID: 16408934

CALCULATED PROPERTIES

• Acid pKa: 11.679375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7052076
• LogD (pH = 7.4): 2.7051878
• Log P: 2.7052078
• Molar Refractivity: 110.8408 cm^3
• Polarizability: 44.415546 Å^3
• Polar Surface Area: 88.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds