3-[3-(4-chloro-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 223192
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Cl)NCCC(=O)O
• InChI: InChI=1S/C14H15ClN2O3/c15-11-2-1-3-12-10(11)5-8-17(12)9-6-13(18)16-7-4-14(19)20/h1-3,5,8H,4,6-7,9H2,(H,16,18)(H,19,20)
• InChIKey: HXZIJVQYXQDDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chloro-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(4-chloroindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164279102
• PubChem CID: 49652047

CALCULATED PROPERTIES

• Acid pKa: 4.4342194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64635575
• LogD (pH = 7.4): -1.114936
• Log P: 1.7464541
• Molar Refractivity: 75.1329 cm^3
• Polarizability: 30.189932 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds