ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate

C17H21F3N2O2 — CID 21194127

IUPACethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C(F)(F)F)cccc2n1CCCN(C)C
InChIInChI=1S/C17H21F3N2O2/c1-4-24-16(23)15-11-12-13(17(18,19)20)7-5-8-14(12)22(15)10-6-9-21(2)3/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyUGXUUSLMHXHQGU-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.79
Rot. Bonds6

About ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate

ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate (PubChem CID 21194127) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate
PubChem CID21194127
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Nameethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C(F)(F)F)cccc2n1CCCN(C)C
InChIInChI=1S/C17H21F3N2O2/c1-4-24-16(23)15-11-12-13(17(18,19)20)7-5-8-14(12)22(15)10-6-9-21(2)3/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyUGXUUSLMHXHQGU-UHFFFAOYSA-N
XLogP3.79
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate (CID 21194127) is ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate is CCOC(=O)c1cc2c(C(F)(F)F)cccc2n1CCCN(C)C.
What is the InChIKey of ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is UGXUUSLMHXHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-4-24-16(23)15-11-12-13(17(18,19)20)7-5-8-14(12)22(15)10-6-9-21(2)3/h5,7-8,11H,4,6,9-10H2,1-3H3.
What are the key properties of ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate?
ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 21194127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).