(2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole

C13H22FN — CID 167301369

IUPAC(2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole
SMILESCC[C@]12C[C@@H](F)CN1[C@H]1CCCC[C@H]1C2
InChIInChI=1S/C13H22FN/c1-2-13-7-10-5-3-4-6-12(10)15(13)9-11(14)8-13/h10-12H,2-9H2,1H3/t10-,11+,12-,13-/m0/s1
InChIKeyAMWGQVBZKGVTQK-RNJOBUHISA-N
MW211.32 g/mol
LogP3.14
Rot. Bonds1

About (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole

(2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole (PubChem CID 167301369) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole.

Molecular Properties

Compound Name(2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole
PubChem CID167301369
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name(2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole
SMILESCC[C@]12C[C@@H](F)CN1[C@H]1CCCC[C@H]1C2
InChIInChI=1S/C13H22FN/c1-2-13-7-10-5-3-4-6-12(10)15(13)9-11(14)8-13/h10-12H,2-9H2,1H3/t10-,11+,12-,13-/m0/s1
InChIKeyAMWGQVBZKGVTQK-RNJOBUHISA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole?
The IUPAC name of (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole (CID 167301369) is (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole.
What is the SMILES notation for (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole?
The canonical SMILES for (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole is CC[C@]12C[C@@H](F)CN1[C@H]1CCCC[C@H]1C2.
What is the InChIKey of (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole?
The InChIKey is AMWGQVBZKGVTQK-RNJOBUHISA-N. The full InChI is InChI=1S/C13H22FN/c1-2-13-7-10-5-3-4-6-12(10)15(13)9-11(14)8-13/h10-12H,2-9H2,1H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole?
(2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole has a molecular weight of 211.32 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4aS,8aS)-3a-ethyl-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole is sourced from PubChem (CID 167301369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).