(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide

C23H20F3MnN3O — CID 170958458

About (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide

(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide (PubChem CID 170958458) has the molecular formula C23H20F3MnN3O and a molecular weight of 466.37 g/mol. Its IUPAC name is (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide.

Molecular Properties

• Compound Name: (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide
• PubChem CID: 170958458
• Molecular Formula: C23H20F3MnN3O
• Molecular Weight: 466.37 g/mol
• Exact Mass: 466.09
• IUPAC Name: (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide
• SMILES: FC(F)(F)c1cc2[c-]cccc2[nH]1.N#C[C@H]1CCN([C@@H]2[CH-]c3ccccc3OC2)C1.[Mn+2]
• InChI: InChI=1S/C14H15N2O.C9H5F3N.Mn/c15-8-11-5-6-16(9-11)13-7-12-3-1-2-4-14(12)17-10-13;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;/h1-4,7,11,13H,5-6,9-10H2;1-2,4-5,13H;/q2*-1;+2/t11-,13-;;/m1../s1
• InChIKey: VBFNPINVFNTXSE-IZUPTLQPSA-N
• XLogP: 4.83
• TPSA: 52.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide?

The IUPAC name of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide (CID 170958458) is (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide.

What is the SMILES notation for (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide?

The canonical SMILES for (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide is FC(F)(F)c1cc2[c-]cccc2[nH]1.N#C[C@H]1CCN([C@@H]2[CH-]c3ccccc3OC2)C1.[Mn+2].

What is the InChIKey of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide?

The InChIKey is VBFNPINVFNTXSE-IZUPTLQPSA-N. The full InChI is InChI=1S/C14H15N2O.C9H5F3N.Mn/c15-8-11-5-6-16(9-11)13-7-12-3-1-2-4-14(12)17-10-13;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;/h1-4,7,11,13H,5-6,9-10H2;1-2,4-5,13H;/q2*-1;+2/t11-,13-;;/m1../s1.

What are the key properties of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide?

(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide has a molecular weight of 466.37 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide is sourced from PubChem (CID 170958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).