2-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3H,7H-imidazo[1,2-a]pyrazin-8-yl}propyl)guanidine

• ChemBase ID: 130126
• Molecular Formular: C22H27N7O
• Molecular Mass: 405.49608
• Monoisotopic Mass: 405.22770852
• SMILES: O=c1n2cc(c3c4ccccc4[nH]c3)[nH]c(c2nc1[C@@H](C)CC)CCCN=C(N)N
• Canonical SMILES: CC[C@@H](c1nc2n(c1=O)cc([nH]c2CCCN=C(N)N)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1
• InChIKey: ZWPWSXGBDMGKKS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3H,7H-imidazo[1,2-a]pyrazin-8-yl}propyl)guanidine
• IUPAC Traditional name: vargulin
• Synonyms: Vargulin; Cypridina luciferin; cypridinluciferin; Vargulin

Database IDs

• CAS Number: 7273-34-9
• PubChem SID: 162224411
• PubChem CID: 439820; 2762720
• Chemspider ID: 388868
• Wikipedia Title: Vargulin

CALCULATED PROPERTIES

• Acid pKa: 10.939025
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.07739613
• LogD (pH = 7.4): -0.06311587
• Log P: 1.682645
• Molar Refractivity: 128.611 cm^3
• Polarizability: 45.515602 Å^3
• Polar Surface Area: 124.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true