[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate

C26H27F6NO5 — CID 155265535

IUPAC[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C26H27F6NO5/c1-17(2)23(34)36-14-12-25(29,30)38-26(31,32)37-24(27,28)11-13-35-20-10-9-19-15-21(33(3)22(19)16-20)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3
InChIKeyPODFWWBZDUNGDK-UHFFFAOYSA-N
MW547.49 g/mol
LogP6.97
Rot. Bonds13

About [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate

[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate (PubChem CID 155265535) has the molecular formula C26H27F6NO5 and a molecular weight of 547.49 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate
PubChem CID155265535
Molecular FormulaC26H27F6NO5
Molecular Weight547.49 g/mol
Exact Mass547.18
IUPAC Name[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C26H27F6NO5/c1-17(2)23(34)36-14-12-25(29,30)38-26(31,32)37-24(27,28)11-13-35-20-10-9-19-15-21(33(3)22(19)16-20)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3
InChIKeyPODFWWBZDUNGDK-UHFFFAOYSA-N
XLogP6.97
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
CID 146391315
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
2-phenanthren-2-yloxyethyl 2-methylpropanoate
CID 130451688
[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 162608969
[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
CID 154029952
[1-(2-methylpropyl)-2-phenylindol-6-yl]oxymethanol
CID 153303422
[2-hydroxy-3-[3-(1-methylindol-2-yl)phenoxy]propyl] 3-methyl-2-(methylamino)butanoate
CID 155238791
[2-hydroxy-3-[3-(1-methylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308431
[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol
CID 153303385
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421

Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate?
The IUPAC name of [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate (CID 155265535) is [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate?
The canonical SMILES for [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate is CC(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccccc3)n(C)c2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate?
The InChIKey is PODFWWBZDUNGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO5/c1-17(2)23(34)36-14-12-25(29,30)38-26(31,32)37-24(27,28)11-13-35-20-10-9-19-15-21(33(3)22(19)16-20)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate?
[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate has a molecular weight of 547.49 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate is sourced from PubChem (CID 155265535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).