5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole

C41H41BrF6N4 — CID 158895637

IUPAC5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
SMILESCC(C)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F.CC(C)(c1ccc(CN2CCc3cc(Br)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3.C19H19BrF3N/c1-21(2,22(23,24)25)19-6-3-15(4-7-19)14-28-10-9-17-11-16(5-8-20(17)28)18-12-26-27-13-18;1-18(2,19(21,22)23)15-5-3-13(4-6-15)12-24-10-9-14-11-16(20)7-8-17(14)24/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,27);3-8,11H,9-10,12H2,1-2H3
InChIKeyJEUHZBXKYOAUMI-UHFFFAOYSA-N
MW783.70 g/mol
LogP11.33
Rot. Bonds7

About 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole

5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole (PubChem CID 158895637) has the molecular formula C41H41BrF6N4 and a molecular weight of 783.70 g/mol. Its IUPAC name is 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
PubChem CID158895637
Molecular FormulaC41H41BrF6N4
Molecular Weight783.70 g/mol
Exact Mass782.24
IUPAC Name5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
SMILESCC(C)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F.CC(C)(c1ccc(CN2CCc3cc(Br)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3.C19H19BrF3N/c1-21(2,22(23,24)25)19-6-3-15(4-7-19)14-28-10-9-17-11-16(5-8-20(17)28)18-12-26-27-13-18;1-18(2,19(21,22)23)15-5-3-13(4-6-15)12-24-10-9-14-11-16(20)7-8-17(14)24/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,27);3-8,11H,9-10,12H2,1-2H3
InChIKeyJEUHZBXKYOAUMI-UHFFFAOYSA-N
XLogP11.33
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.70
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole with MolForge

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Related Compounds

5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
CID 72699980
2-[4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 159902461
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
CID 160655886
4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 157206546
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-propan-2-ylbenzene;1-[(4-propan-2-ylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
CID 158452383
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
CID 159074083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The IUPAC name of 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole (CID 158895637) is 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole.
What is the SMILES notation for 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The canonical SMILES for 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole is CC(C)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F.CC(C)(c1ccc(CN2CCc3cc(Br)ccc32)cc1)C(F)(F)F.
What is the InChIKey of 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The InChIKey is JEUHZBXKYOAUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3.C19H19BrF3N/c1-21(2,22(23,24)25)19-6-3-15(4-7-19)14-28-10-9-17-11-16(5-8-20(17)28)18-12-26-27-13-18;1-18(2,19(21,22)23)15-5-3-13(4-6-15)12-24-10-9-14-11-16(20)7-8-17(14)24/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,27);3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole has a molecular weight of 783.70 g/mol, XLogP of 11.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole is sourced from PubChem (CID 158895637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).