4-[3-(3-acetyl-1H-indol-1-yl)propanamido]butanoic acid

• ChemBase ID: 223536
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCCCC(=O)O)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCCCC(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-12(20)14-11-19(15-6-3-2-5-13(14)15)10-8-16(21)18-9-4-7-17(22)23/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,21)(H,22,23)
• InChIKey: MWGDAYRVZNGXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-acetyl-1H-indol-1-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(3-acetylindol-1-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164279446
• PubChem CID: 49652302

CALCULATED PROPERTIES

• Acid pKa: 4.40014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14273678
• LogD (pH = 7.4): -1.8991771
• Log P: 0.98871815
• Molar Refractivity: 85.4859 cm^3
• Polarizability: 33.884335 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds