2-amino-5-(2,3-dihydro-1H-indol-1-yl)benzoic acid

• ChemBase ID: 244687
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1(c2cc(C(=O)O)c(cc2)N)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)c1cc(ccc1N)N1CCc2c1cccc2
• InChI: InChI=1S/C15H14N2O2/c16-13-6-5-11(9-12(13)15(18)19)17-8-7-10-3-1-2-4-14(10)17/h1-6,9H,7-8,16H2,(H,18,19)
• InChIKey: HPTTUHKADZTQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(2,3-dihydro-1H-indol-1-yl)benzoic acid
• IUPAC Traditional name: 2-amino-5-(2,3-dihydroindol-1-yl)benzoic acid
• Synonyms: 2-amino-5-(2,3-dihydro-1H-indol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD12845815
• PubChem SID: 164300597
• PubChem CID: 54887669

CALCULATED PROPERTIES

• Acid pKa: 5.623669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6922839
• LogD (pH = 7.4): 1.1657302
• Log P: 3.1553931
• Molar Refractivity: 74.7071 cm^3
• Polarizability: 27.396383 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%