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

C18H24ClF3N2O3 — CID 146065611

IUPACmethyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1c(C)n(CCN(C)C)c2cc(C(F)(F)F)c(OC)cc12.Cl
InChIInChI=1S/C18H23F3N2O3.ClH/c1-11-12(9-17(24)26-5)13-8-16(25-4)14(18(19,20)21)10-15(13)23(11)7-6-22(2)3;/h8,10H,6-7,9H2,1-5H3;1H
InChIKeyGAKNSOAUOFAWBR-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.68
Rot. Bonds6

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

methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride (PubChem CID 146065611) has the molecular formula C18H24ClF3N2O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride
PubChem CID146065611
Molecular FormulaC18H24ClF3N2O3
Molecular Weight408.85 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1c(C)n(CCN(C)C)c2cc(C(F)(F)F)c(OC)cc12.Cl
InChIInChI=1S/C18H23F3N2O3.ClH/c1-11-12(9-17(24)26-5)13-8-16(25-4)14(18(19,20)21)10-15(13)23(11)7-6-22(2)3;/h8,10H,6-7,9H2,1-5H3;1H
InChIKeyGAKNSOAUOFAWBR-UHFFFAOYSA-N
XLogP3.68
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.68
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-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride (CID 146065611) is methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride is COC(=O)Cc1c(C)n(CCN(C)C)c2cc(C(F)(F)F)c(OC)cc12.Cl.
What is the InChIKey of methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride?
The InChIKey is GAKNSOAUOFAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3.ClH/c1-11-12(9-17(24)26-5)13-8-16(25-4)14(18(19,20)21)10-15(13)23(11)7-6-22(2)3;/h8,10H,6-7,9H2,1-5H3;1H.
What are the key properties of methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride?
methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride has a molecular weight of 408.85 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride is sourced from PubChem (CID 146065611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).