methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate

C17H21F3N2O3 — CID 46214620

IUPACmethyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C)c2cc(C(F)(F)F)c(OC)cc12
InChIInChI=1S/C17H21F3N2O3/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3/h6,8H,7,9H2,1-5H3
InChIKeyIXHHILYAMFVGOC-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate

methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 46214620) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate
PubChem CID46214620
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namemethyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C)c2cc(C(F)(F)F)c(OC)cc12
InChIInChI=1S/C17H21F3N2O3/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3/h6,8H,7,9H2,1-5H3
InChIKeyIXHHILYAMFVGOC-UHFFFAOYSA-N
XLogP2.98
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate (CID 46214620) is methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate is COC(=O)Cc1c(CN(C)C)n(C)c2cc(C(F)(F)F)c(OC)cc12.
What is the InChIKey of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is IXHHILYAMFVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-21(2)9-14-11(7-16(23)25-5)10-6-15(24-4)12(17(18,19)20)8-13(10)22(14)3/h6,8H,7,9H2,1-5H3.
What are the key properties of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate?
methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate has a molecular weight of 358.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 46214620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).