3-(3-{[(2S)-2-carbamoylpyrrolidin-1-yl](carboxy)methyl}-5-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase ID: 222830
• Molecular Formular: C19H23N3O6
• Molecular Mass: 389.40242
• Monoisotopic Mass: 389.15868547
• SMILES: c1(c2c(n(c1)CCC(=O)O)ccc(c2)OC)C(N1[C@H](C(=O)N)CCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CCC(=O)O)C(N1CCC[C@H]1C(=O)N)C(=O)O
• InChI: InChI=1S/C19H23N3O6/c1-28-11-4-5-14-12(9-11)13(10-21(14)8-6-16(23)24)17(19(26)27)22-7-2-3-15(22)18(20)25/h4-5,9-10,15,17H,2-3,6-8H2,1H3,(H2,20,25)(H,23,24)(H,26,27)/t15-,17?/m0/s1
• InChIKey: ZWYUOQFGKXTENW-MYJWUSKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(2S)-2-carbamoylpyrrolidin-1-yl](carboxy)methyl}-5-methoxy-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-{[(2S)-2-carbamoylpyrrolidin-1-yl](carboxy)methyl}-5-methoxyindol-1-yl)propanoic acid

Database IDs

• PubChem SID: 164278740
• PubChem CID: 45490507

CALCULATED PROPERTIES

• Acid pKa: 2.8885472
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.3648207
• LogD (pH = 7.4): -5.460277
• Log P: -1.9400939
• Molar Refractivity: 98.8541 cm^3
• Polarizability: 39.537815 Å^3
• Polar Surface Area: 135.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds