1-(1H-indol-5-yl)ethan-1-amine; hexanedioic acid

• ChemBase ID: 185826
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c12cc(ccc1[nH]cc2)C(N)C.C(=O)(O)CCCCC(=O)O
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)N.OC(=O)CCCCC(=O)O
• InChI: InChI=1S/C10H12N2.C6H10O4/c1-7(11)8-2-3-10-9(6-8)4-5-12-10;7-5(8)3-1-2-4-6(9)10/h2-7,12H,11H2,1H3;1-4H2,(H,7,8)(H,9,10)
• InChIKey: NLWZBJRILRVPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)ethan-1-amine; hexanedioic acid
• IUPAC Traditional name: 1-(1H-indol-5-yl)ethanamine; adipic acid

Database IDs

• PubChem SID: 164241736
• PubChem CID: 52993441

CALCULATED PROPERTIES

• Acid pKa: 16.406776
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3856395
• LogD (pH = 7.4): -0.5578405
• Log P: 1.6143513
• Molar Refractivity: 50.0367 cm^3
• Polarizability: 20.853214 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Adipinate
• Classification: Rare Derivatives of Natural Compounds