methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate

C21H19F6NO3 — CID 11517973

IUPACmethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CC2C)cc1
InChIInChI=1S/C21H19F6NO3/c1-12-9-15-10-16(19(30,20(22,23)24)21(25,26)27)7-8-17(15)28(12)11-13-3-5-14(6-4-13)18(29)31-2/h3-8,10,12,30H,9,11H2,1-2H3
InChIKeySPGOANREFFBMPS-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.74
Rot. Bonds4

About methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate

methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate (PubChem CID 11517973) has the molecular formula C21H19F6NO3 and a molecular weight of 447.38 g/mol. Its IUPAC name is methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate
PubChem CID11517973
Molecular FormulaC21H19F6NO3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC Namemethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CC2C)cc1
InChIInChI=1S/C21H19F6NO3/c1-12-9-15-10-16(19(30,20(22,23)24)21(25,26)27)7-8-17(15)28(12)11-13-3-5-14(6-4-13)18(29)31-2/h3-8,10,12,30H,9,11H2,1-2H3
InChIKeySPGOANREFFBMPS-UHFFFAOYSA-N
XLogP4.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate (CID 11517973) is methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CC2C)cc1.
What is the InChIKey of methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate?
The InChIKey is SPGOANREFFBMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO3/c1-12-9-15-10-16(19(30,20(22,23)24)21(25,26)27)7-8-17(15)28(12)11-13-3-5-14(6-4-13)18(29)31-2/h3-8,10,12,30H,9,11H2,1-2H3.
What are the key properties of methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate?
methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate has a molecular weight of 447.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydroindol-1-yl]methyl]benzoate is sourced from PubChem (CID 11517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).