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

C39H31BrF12N4O2 — CID 159902461

IUPAC2-[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
SMILESOC(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F.OC(c1ccc(CN2CCc3cc(Br)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H17F6N3O.C18H14BrF6NO/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16-10-28-29-11-16;19-14-5-6-15-12(9-14)7-8-26(15)10-11-1-3-13(4-2-11)16(27,17(20,21)22)18(23,24)25/h1-6,9-11,31H,7-8,12H2,(H,28,29);1-6,9,27H,7-8,10H2
InChIKeyNWDHUVMKZJRBAJ-UHFFFAOYSA-N
MW895.58 g/mol
LogP10.28
Rot. Bonds7

About 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

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 (PubChem CID 159902461) has the molecular formula C39H31BrF12N4O2 and a molecular weight of 895.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159902461
Molecular FormulaC39H31BrF12N4O2
Molecular Weight895.58 g/mol
Exact Mass894.14
IUPAC Name2-[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
SMILESOC(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F.OC(c1ccc(CN2CCc3cc(Br)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H17F6N3O.C18H14BrF6NO/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16-10-28-29-11-16;19-14-5-6-15-12(9-14)7-8-26(15)10-11-1-3-13(4-2-11)16(27,17(20,21)22)18(23,24)25/h1-6,9-11,31H,7-8,12H2,(H,28,29);1-6,9,27H,7-8,10H2
InChIKeyNWDHUVMKZJRBAJ-UHFFFAOYSA-N
XLogP10.28
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.58
LogP ≤ 510.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F.OC(c1ccc(CN2CCc3cc(Br)ccc32)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NWDHUVMKZJRBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O.C18H14BrF6NO/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16-10-28-29-11-16;19-14-5-6-15-12(9-14)7-8-26(15)10-11-1-3-13(4-2-11)16(27,17(20,21)22)18(23,24)25/h1-6,9-11,31H,7-8,12H2,(H,28,29);1-6,9,27H,7-8,10H2.
What are the key properties of 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?
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 has a molecular weight of 895.58 g/mol, XLogP of 10.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159902461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).