methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate

C25H26F3NO3 — CID 146663432

IUPACmethyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C25H26F3NO3/c1-31-24(30)11-7-19-13-18-14-20(8-10-23(18)29-19)32-15-16-6-9-21(17-4-2-3-5-17)22(12-16)25(26,27)28/h6,8-10,12-14,17,29H,2-5,7,11,15H2,1H3
InChIKeyVKZUYWZHIREFQI-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.53
Rot. Bonds7

About methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate

methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate (PubChem CID 146663432) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
PubChem CID146663432
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namemethyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C25H26F3NO3/c1-31-24(30)11-7-19-13-18-14-20(8-10-23(18)29-19)32-15-16-6-9-21(17-4-2-3-5-17)22(12-16)25(26,27)28/h6,8-10,12-14,17,29H,2-5,7,11,15H2,1H3
InChIKeyVKZUYWZHIREFQI-UHFFFAOYSA-N
XLogP6.53
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate (CID 146663432) is methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate is COC(=O)CCc1cc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc2[nH]1.
What is the InChIKey of methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The InChIKey is VKZUYWZHIREFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-31-24(30)11-7-19-13-18-14-20(8-10-23(18)29-19)32-15-16-6-9-21(17-4-2-3-5-17)22(12-16)25(26,27)28/h6,8-10,12-14,17,29H,2-5,7,11,15H2,1H3.
What are the key properties of methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate has a molecular weight of 445.48 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate is sourced from PubChem (CID 146663432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).