6-[(1-methyl-1H-indol-2-yl)formamido]hexanoic acid

• ChemBase ID: 224299
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N2O3/c1-18-13-8-5-4-7-12(13)11-14(18)16(21)17-10-6-2-3-9-15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: NBFLALFMSUGEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-methyl-1H-indol-2-yl)formamido]hexanoic acid
• IUPAC Traditional name: 6-[(1-methylindol-2-yl)formamido]hexanoic acid

Database IDs

• PubChem SID: 164280209
• PubChem CID: 51052275

CALCULATED PROPERTIES

• Molar Refractivity: 80.6348 cm^3
• Polarizability: 31.687525 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.116789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7850625
• LogD (pH = 7.4): -0.90551645
• Log P: 2.182796

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds