methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate

C25H27F3N2O3 — CID 146661163

IUPACmethyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3cnc(C4CCCC4)c(C(F)(F)F)c3)cc2c1C
InChIInChI=1S/C25H27F3N2O3/c1-15-19-12-18(7-8-22(19)30-21(15)9-10-23(31)32-2)33-14-16-11-20(25(26,27)28)24(29-13-16)17-5-3-4-6-17/h7-8,11-13,17,30H,3-6,9-10,14H2,1-2H3
InChIKeyROMPIIOOEOHAAD-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.23
Rot. Bonds7

About methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate

methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate (PubChem CID 146661163) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
PubChem CID146661163
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Namemethyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3cnc(C4CCCC4)c(C(F)(F)F)c3)cc2c1C
InChIInChI=1S/C25H27F3N2O3/c1-15-19-12-18(7-8-22(19)30-21(15)9-10-23(31)32-2)33-14-16-11-20(25(26,27)28)24(29-13-16)17-5-3-4-6-17/h7-8,11-13,17,30H,3-6,9-10,14H2,1-2H3
InChIKeyROMPIIOOEOHAAD-UHFFFAOYSA-N
XLogP6.23
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate (CID 146661163) is methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate is COC(=O)CCc1[nH]c2ccc(OCc3cnc(C4CCCC4)c(C(F)(F)F)c3)cc2c1C.
What is the InChIKey of methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate?
The InChIKey is ROMPIIOOEOHAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-15-19-12-18(7-8-22(19)30-21(15)9-10-23(31)32-2)33-14-16-11-20(25(26,27)28)24(29-13-16)17-5-3-4-6-17/h7-8,11-13,17,30H,3-6,9-10,14H2,1-2H3.
What are the key properties of methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate?
methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate has a molecular weight of 460.50 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate is sourced from PubChem (CID 146661163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).