methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate

C13H12F3NO3 — CID 170992811

IUPACmethyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC(F)(F)F)c2c1OC
InChIInChI=1S/C13H12F3NO3/c1-19-11-9(12(18)20-2)4-3-8-5-6-17(10(8)11)7-13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyZZTUTYUMFAOUFY-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.00
Rot. Bonds3

About methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate

methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate (PubChem CID 170992811) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
PubChem CID170992811
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC(F)(F)F)c2c1OC
InChIInChI=1S/C13H12F3NO3/c1-19-11-9(12(18)20-2)4-3-8-5-6-17(10(8)11)7-13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyZZTUTYUMFAOUFY-UHFFFAOYSA-N
XLogP3.00
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
methyl 8-bromo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxylate
CID 177179873
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
CID 154814756
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 3-methoxy-1-methyl-2-oxopyridine-4-carboxylate
CID 123342113
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
1-(2,2,2-trifluoroethyl)indole-6-carboxylic acid
CID 63936802
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
2-methyl-N-[[1-(2,2,2-trifluoroethyl)indol-7-yl]methyl]propan-2-amine
CID 102915151
methyl 3-fluoro-2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 172586392

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The IUPAC name of methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate (CID 170992811) is methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The canonical SMILES for methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate is COC(=O)c1ccc2ccn(CC(F)(F)F)c2c1OC.
What is the InChIKey of methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The InChIKey is ZZTUTYUMFAOUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-19-11-9(12(18)20-2)4-3-8-5-6-17(10(8)11)7-13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-1-(2,2,2-trifluoroethyl)indole-6-carboxylate is sourced from PubChem (CID 170992811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).