(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

C15H9BrF7NO — CID 162383482

IUPAC(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)c(Br)n(-c3cc(F)cc(F)c3)c2CCC1(F)F
InChIInChI=1S/C15H9BrF7NO/c16-13-11(15(21,22)23)10-9(1-2-14(19,20)12(10)25)24(13)8-4-6(17)3-7(18)5-8/h3-5,12,25H,1-2H2/t12-/m0/s1
InChIKeyARAIKDHPAOUXQU-LBPRGKRZSA-N
MW432.13 g/mol
LogP5.15
Rot. Bonds1

About (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (PubChem CID 162383482) has the molecular formula C15H9BrF7NO and a molecular weight of 432.13 g/mol. Its IUPAC name is (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
PubChem CID162383482
Molecular FormulaC15H9BrF7NO
Molecular Weight432.13 g/mol
Exact Mass430.98
IUPAC Name(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)c(Br)n(-c3cc(F)cc(F)c3)c2CCC1(F)F
InChIInChI=1S/C15H9BrF7NO/c16-13-11(15(21,22)23)10-9(1-2-14(19,20)12(10)25)24(13)8-4-6(17)3-7(18)5-8/h3-5,12,25H,1-2H2/t12-/m0/s1
InChIKeyARAIKDHPAOUXQU-LBPRGKRZSA-N
XLogP5.15
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.13
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (CID 162383482) is (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is O[C@H]1c2c(C(F)(F)F)c(Br)n(-c3cc(F)cc(F)c3)c2CCC1(F)F.
What is the InChIKey of (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The InChIKey is ARAIKDHPAOUXQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H9BrF7NO/c16-13-11(15(21,22)23)10-9(1-2-14(19,20)12(10)25)24(13)8-4-6(17)3-7(18)5-8/h3-5,12,25H,1-2H2/t12-/m0/s1.
What are the key properties of (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol has a molecular weight of 432.13 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 162383482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).