methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate

C17H21F3N2O3 — CID 46214613

IUPACmethyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C)c2ccc(OC)c(C(F)(F)F)c12
InChIInChI=1S/C17H21F3N2O3/c1-21(2)9-12-10(8-14(23)25-5)15-11(22(12)3)6-7-13(24-4)16(15)17(18,19)20/h6-7H,8-9H2,1-5H3
InChIKeyKPJHNDYELFBSMA-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate

methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 46214613) 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-4-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate
PubChem CID46214613
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namemethyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C)c2ccc(OC)c(C(F)(F)F)c12
InChIInChI=1S/C17H21F3N2O3/c1-21(2)9-12-10(8-14(23)25-5)15-11(22(12)3)6-7-13(24-4)16(15)17(18,19)20/h6-7H,8-9H2,1-5H3
InChIKeyKPJHNDYELFBSMA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate (CID 46214613) is methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate is COC(=O)Cc1c(CN(C)C)n(C)c2ccc(OC)c(C(F)(F)F)c12.
What is the InChIKey of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is KPJHNDYELFBSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-21(2)9-12-10(8-14(23)25-5)15-11(22(12)3)6-7-13(24-4)16(15)17(18,19)20/h6-7H,8-9H2,1-5H3.
What are the key properties of methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(trifluoromethyl)indol-3-yl]acetate?
methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-4-(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-4-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 46214613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).