methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate

C13H11F3N2O2 — CID 19068468

IUPACmethyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2ccc3c(c12)CCN3
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)10-9-6-4-5-17-7(6)2-3-8(9)18-11(10)13(14,15)16/h2-3,17-18H,4-5H2,1H3
InChIKeyJXSRJRFCRFGUES-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.94
Rot. Bonds1

About methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate

methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 19068468) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
PubChem CID19068468
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2ccc3c(c12)CCN3
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)10-9-6-4-5-17-7(6)2-3-8(9)18-11(10)13(14,15)16/h2-3,17-18H,4-5H2,1H3
InChIKeyJXSRJRFCRFGUES-UHFFFAOYSA-N
XLogP2.94
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate (CID 19068468) is methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2ccc3c(c12)CCN3.
What is the InChIKey of methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is JXSRJRFCRFGUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-20-12(19)10-9-6-4-5-17-7(6)2-3-8(9)18-11(10)13(14,15)16/h2-3,17-18H,4-5H2,1H3.
What are the key properties of methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate?
methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 19068468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).