(2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C11H17F3N2O3S — CID 11483840

IUPAC(2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCN1[C@H](C(=O)NS(=O)(=O)C(F)(F)F)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H17F3N2O3S/c1-16-8-5-3-2-4-7(8)6-9(16)10(17)15-20(18,19)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,17)/t7-,8-,9-/m0/s1
InChIKeyJDRNSDFBNQDTDL-CIUDSAMLSA-N
MW314.33 g/mol
LogP1.22
Rot. Bonds2

About (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 11483840) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID11483840
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name(2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCN1[C@H](C(=O)NS(=O)(=O)C(F)(F)F)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H17F3N2O3S/c1-16-8-5-3-2-4-7(8)6-9(16)10(17)15-20(18,19)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,17)/t7-,8-,9-/m0/s1
InChIKeyJDRNSDFBNQDTDL-CIUDSAMLSA-N
XLogP1.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 11483840) is (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CN1[C@H](C(=O)NS(=O)(=O)C(F)(F)F)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is JDRNSDFBNQDTDL-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-16-8-5-3-2-4-7(8)6-9(16)10(17)15-20(18,19)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,17)/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 314.33 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-methyl-N-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 11483840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).