3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 193794
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCC(=O)O)c[nH]2
• InChI: InChI=1S/C15H18N2O4/c1-21-11-2-3-13-12(8-11)10(9-17-13)6-7-16-14(18)4-5-15(19)20/h2-3,8-9,17H,4-7H2,1H3,(H,16,18)(H,19,20)
• InChIKey: HFHMMAITWIBNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164249704
• PubChem CID: 1573224

CALCULATED PROPERTIES

• Acid pKa: 4.4146695
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14558867
• LogD (pH = 7.4): -1.9041753
• Log P: 0.9724755
• Molar Refractivity: 77.1732 cm^3
• Polarizability: 30.817656 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds