3-[3-(6-chloro-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 223453
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(Cl)cc2)NCCC(=O)O
• InChI: InChI=1S/C14H15ClN2O3/c15-11-2-1-10-4-7-17(12(10)9-11)8-5-13(18)16-6-3-14(19)20/h1-2,4,7,9H,3,5-6,8H2,(H,16,18)(H,19,20)
• InChIKey: RRZHNSHBEAWGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(6-chloro-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(6-chloroindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164279363
• PubChem CID: 49652238

CALCULATED PROPERTIES

• Acid pKa: 4.401072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6158597
• LogD (pH = 7.4): -1.1407219
• Log P: 1.7464541
• Molar Refractivity: 75.1329 cm^3
• Polarizability: 30.181208 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