(2S)-2-[3-(6-chloro-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 223985
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C14H15ClN2O3/c1-9(14(19)20)16-13(18)5-7-17-6-4-10-2-3-11(15)8-12(10)17/h2-4,6,8-9H,5,7H2,1H3,(H,16,18)(H,19,20)/t9-/m0/s1
• InChIKey: YCOLRCIKUHGLQP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(6-chloro-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(6-chloroindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164279895
• PubChem CID: 49652643

CALCULATED PROPERTIES

• Acid pKa: 3.9088156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48100576
• LogD (pH = 7.4): -1.1308081
• Log P: 2.0782056
• Molar Refractivity: 74.9274 cm^3
• Polarizability: 30.181208 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds