3-methoxy-2-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole

• ChemBase ID: 129115
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: CC1=N/C(=C/c2[nH]c(cc2OC)c2ccc[nH]2)/C=C1CCCCC
• Canonical SMILES: CCCCCC1=C/C(=C\c2[nH]c(cc2OC)c2ccc[nH]2)/N=C1C
• InChI: InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3
• InChIKey: SZXDNGVQRDTJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole
• IUPAC Traditional name: 3-methoxy-2-[(5-methyl-4-pentylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole
• Synonyms: Prodigiosin

Database IDs

• CAS Number: 82-89-3
• PubChem SID: 162223414
• PubChem CID: 6711250; 5351169
• CHEMBL: 275787
• Chemspider ID: 10577755
• MeSH Name: Prodigiosin
• Wikipedia Title: Prodigiosin

CALCULATED PROPERTIES

• Acid pKa: 14.557181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9780664
• LogD (pH = 7.4): 4.062849
• Log P: 4.129847
• Molar Refractivity: 101.025 cm^3
• Polarizability: 39.09847 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true