2-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropyl)amino]acetic acid

• ChemBase ID: 220856
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(NCC(C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(C(=O)O)NCC(C)C
• InChI: InChI=1S/C15H20N2O3/c1-9(2)7-17-14(15(18)19)12-8-16-13-5-4-10(20-3)6-11(12)13/h4-6,8-9,14,16-17H,7H2,1-3H3,(H,18,19)
• InChIKey: SJPUITVJMZIIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropyl)amino]acetic acid
• IUPAC Traditional name: (5-methoxy-1H-indol-3-yl)[(2-methylpropyl)amino]acetic acid

Database IDs

• PubChem SID: 164276766
• PubChem CID: 42648684

CALCULATED PROPERTIES

• Acid pKa: 1.8572005
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.06453264
• LogD (pH = 7.4): -0.064936094
• Log P: -0.064489886
• Molar Refractivity: 76.4298 cm^3
• Polarizability: 31.127247 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds