(E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol

C44H38F12N4O3 — CID 159719072

About (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol

(E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 159719072) has the molecular formula C44H38F12N4O3 and a molecular weight of 898.79 g/mol. Its IUPAC name is (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
• PubChem CID: 159719072
• Molecular Formula: C44H38F12N4O3
• Molecular Weight: 898.79 g/mol
• Exact Mass: 898.28
• IUPAC Name: (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
• SMILES: CC(=O)/C=C/c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.Cc1cc(-c2ccc3c(c2)CCN3Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n[nH]1
• InChI: InChI=1S/C22H19F6N3O.C22H19F6NO2/c1-13-10-18(30-29-13)15-4-7-19-16(11-15)8-9-31(19)12-14-2-5-17(6-3-14)20(32,21(23,24)25)22(26,27)28;1-14(30)2-3-15-6-9-19-17(12-15)10-11-29(19)13-16-4-7-18(8-5-16)20(31,21(23,24)25)22(26,27)28/h2-7,10-11,32H,8-9,12H2,1H3,(H,29,30);2-9,12,31H,10-11,13H2,1H3/b;3-2+
• InChIKey: MZUMLWVZOYPRNN-ZPYUXNTASA-N
• XLogP: 10.42
• TPSA: 92.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.79
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

The IUPAC name of (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol (CID 159719072) is (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol.

What is the SMILES notation for (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

The canonical SMILES for (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol is CC(=O)/C=C/c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.Cc1cc(-c2ccc3c(c2)CCN3Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n[nH]1.

What is the InChIKey of (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

The InChIKey is MZUMLWVZOYPRNN-ZPYUXNTASA-N. The full InChI is InChI=1S/C22H19F6N3O.C22H19F6NO2/c1-13-10-18(30-29-13)15-4-7-19-16(11-15)8-9-31(19)12-14-2-5-17(6-3-14)20(32,21(23,24)25)22(26,27)28;1-14(30)2-3-15-6-9-19-17(12-15)10-11-29(19)13-16-4-7-18(8-5-16)20(31,21(23,24)25)22(26,27)28/h2-7,10-11,32H,8-9,12H2,1H3,(H,29,30);2-9,12,31H,10-11,13H2,1H3/b;3-2+.

What are the key properties of (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

(E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 898.79 g/mol, XLogP of 10.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 159719072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).