morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone

C36H34F3N6O3+ — CID 123337362

About morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone

morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone (PubChem CID 123337362) has the molecular formula C36H34F3N6O3+ and a molecular weight of 655.70 g/mol. Its IUPAC name is morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone
• PubChem CID: 123337362
• Molecular Formula: C36H34F3N6O3+
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.26
• IUPAC Name: morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone
• SMILES: CCC[n+]1ccn2cc(-c3cccc4c3CCN4C(=O)c3ccc(C(F)(F)F)cc3)nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21
• InChI: InChI=1S/C36H33F3N6O3/c1-2-15-42-17-18-44-23-30(41-32(33(42)44)40-27-12-8-24(9-13-27)34(46)43-19-21-48-22-20-43)28-4-3-5-31-29(28)14-16-45(31)35(47)25-6-10-26(11-7-25)36(37,38)39/h3-13,17-18,23H,2,14-16,19-22H2,1H3/p+1
• InChIKey: ZVVXMPMZYVDCRD-UHFFFAOYSA-O
• XLogP: 6.14
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone?

The IUPAC name of morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone (CID 123337362) is morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone.

What is the SMILES notation for morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone?

The canonical SMILES for morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone is CCC[n+]1ccn2cc(-c3cccc4c3CCN4C(=O)c3ccc(C(F)(F)F)cc3)nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21.

What is the InChIKey of morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone?

The InChIKey is ZVVXMPMZYVDCRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H33F3N6O3/c1-2-15-42-17-18-44-23-30(41-32(33(42)44)40-27-12-8-24(9-13-27)34(46)43-19-21-48-22-20-43)28-4-3-5-31-29(28)14-16-45(31)35(47)25-6-10-26(11-7-25)36(37,38)39/h3-13,17-18,23H,2,14-16,19-22H2,1H3/p+1.

What are the key properties of morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone?

morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone has a molecular weight of 655.70 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl-[4-[[1-propyl-6-[1-[4-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]imidazo[1,2-a]pyrazin-1-ium-8-yl]amino]phenyl]methanone is sourced from PubChem (CID 123337362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).