N-(1H-indol-5-yl)-1-(2-methoxyethyl)-1H-indole-5-carboxamide

• ChemBase ID: 227876
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1(c2c(cc1)cc(C(=O)Nc1cc3c([nH]cc3)cc1)cc2)CCOC
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-11-10-23-9-7-15-12-16(2-5-19(15)23)20(24)22-17-3-4-18-14(13-17)6-8-21-18/h2-9,12-13,21H,10-11H2,1H3,(H,22,24)
• InChIKey: XPTPOHVLGNGTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-1-(2-methoxyethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-1-(2-methoxyethyl)indole-5-carboxamide

Database IDs

• PubChem SID: 164283786
• PubChem CID: 71754994

CALCULATED PROPERTIES

• Acid pKa: 11.395863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4393547
• LogD (pH = 7.4): 3.4393134
• Log P: 3.4393551
• Molar Refractivity: 99.7047 cm^3
• Polarizability: 39.538296 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds