[(3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl)sulfanyl]methanimidamide

• ChemBase ID: 129283
• Molecular Formular: C25H23N5O2S
• Molecular Mass: 457.54742
• Monoisotopic Mass: 457.157246
• SMILES: Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(=N)N)c3ccccc23)c2ccccc12
• Canonical SMILES: NC(=N)SCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
• InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl)sulfanyl]methanimidamide
• IUPAC Traditional name: (3-{3-[4-(1-methylindol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]indol-1-yl}propyl)sulfanylmethanimidamide
• Synonyms: Ro-318220

Database IDs

• PubChem SID: 162223577
• PubChem CID: 5083
• CHEMBL: 6291
• Wikipedia Title: Ro-318220

CALCULATED PROPERTIES

• Acid pKa: 9.657489
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1290821
• LogD (pH = 7.4): 1.2185037
• Log P: 2.5490212
• Molar Refractivity: 142.1469 cm^3
• Polarizability: 52.164814 Å^3
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true