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

C12H22N2O3S — CID 100840455

IUPAC(2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCCS(=O)(=O)N1[C@H](C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C12H22N2O3S/c1-2-7-18(16,17)14-10-6-4-3-5-9(10)8-11(14)12(13)15/h9-11H,2-8H2,1H3,(H2,13,15)/t9-,10-,11-/m0/s1
InChIKeyMCYZUWUCTLKZFG-DCAQKATOSA-N
MW274.39 g/mol
LogP0.84
Rot. Bonds4

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

(2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 100840455) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID100840455
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCCS(=O)(=O)N1[C@H](C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C12H22N2O3S/c1-2-7-18(16,17)14-10-6-4-3-5-9(10)8-11(14)12(13)15/h9-11H,2-8H2,1H3,(H2,13,15)/t9-,10-,11-/m0/s1
InChIKeyMCYZUWUCTLKZFG-DCAQKATOSA-N
XLogP0.84
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 100840455) is (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCCS(=O)(=O)N1[C@H](C(N)=O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is MCYZUWUCTLKZFG-DCAQKATOSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-7-18(16,17)14-10-6-4-3-5-9(10)8-11(14)12(13)15/h9-11H,2-8H2,1H3,(H2,13,15)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-propylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 100840455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).