2-[2,2-bis(1H-indol-3-yl)ethyl]aniline

• ChemBase ID: 232219
• Molecular Formular: C24H21N3
• Molecular Mass: 351.44364
• Monoisotopic Mass: 351.17354769
• SMILES: c1(C(c2c[nH]c3c2cccc3)Cc2c(N)cccc2)c[nH]c2c1cccc2
• Canonical SMILES: Nc1ccccc1CC(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H21N3/c25-22-10-4-1-7-16(22)13-19(20-14-26-23-11-5-2-8-17(20)23)21-15-27-24-12-6-3-9-18(21)24/h1-12,14-15,19,26-27H,13,25H2
• InChIKey: GDGIXKWOJJMLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
• IUPAC Traditional name: 2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
• Synonyms: 2-[2,2-Bis-(1H-indol-3-yl)-ethyl]-phenylamine

Database IDs

• CAS Number: 6941-73-7
• MDL Number: MFCD00187820
• PubChem SID: 164288129
• PubChem CID: 236191

CALCULATED PROPERTIES

• Acid pKa: 16.399931
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 5.282094
• LogD (pH = 7.4): 5.2988124
• Log P: 5.29903
• Molar Refractivity: 111.9132 cm^3
• Polarizability: 44.826565 Å^3
• Polar Surface Area: 57.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.729

Product Information

• Purity: 95%