3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole

C13H15F3N2 — CID 170271062

IUPAC3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole
SMILESCN1C=CC2C3=CC(C(F)(F)F)CC=C3N(C)C21
InChIInChI=1S/C13H15F3N2/c1-17-6-5-9-10-7-8(13(14,15)16)3-4-11(10)18(2)12(9)17/h4-9,12H,3H2,1-2H3
InChIKeyXUAYPDLTUVRGHW-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.73
Rot. Bonds

About 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole

3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole (PubChem CID 170271062) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole
PubChem CID170271062
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole
SMILESCN1C=CC2C3=CC(C(F)(F)F)CC=C3N(C)C21
InChIInChI=1S/C13H15F3N2/c1-17-6-5-9-10-7-8(13(14,15)16)3-4-11(10)18(2)12(9)17/h4-9,12H,3H2,1-2H3
InChIKeyXUAYPDLTUVRGHW-UHFFFAOYSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole (CID 170271062) is 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole is CN1C=CC2C3=CC(C(F)(F)F)CC=C3N(C)C21.
What is the InChIKey of 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is XUAYPDLTUVRGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-17-6-5-9-10-7-8(13(14,15)16)3-4-11(10)18(2)12(9)17/h4-9,12H,3H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole?
3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 256.27 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(trifluoromethyl)-3a,6,7,8b-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 170271062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).