methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate

C18H15F3N2O2 — CID 71574147

IUPACmethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(C)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O2/c1-23(12-9-7-11(8-10-12)18(19,20)21)16-15(17(24)25-2)13-5-3-4-6-14(13)22-16/h3-10,22H,1-2H3
InChIKeyOKGPJEHQDXQIIV-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.74
Rot. Bonds3

About methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate

methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate (PubChem CID 71574147) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate
PubChem CID71574147
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Namemethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(C)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O2/c1-23(12-9-7-11(8-10-12)18(19,20)21)16-15(17(24)25-2)13-5-3-4-6-14(13)22-16/h3-10,22H,1-2H3
InChIKeyOKGPJEHQDXQIIV-UHFFFAOYSA-N
XLogP4.74
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate (CID 71574147) is methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate is COC(=O)c1c(N(C)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate?
The InChIKey is OKGPJEHQDXQIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-23(12-9-7-11(8-10-12)18(19,20)21)16-15(17(24)25-2)13-5-3-4-6-14(13)22-16/h3-10,22H,1-2H3.
What are the key properties of methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate?
methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate is sourced from PubChem (CID 71574147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).