(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C15H28N2O3S — CID 95968829

IUPAC(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H28N2O3S/c1-15(2,3)21(19,20)11-9-16-14(18)17-10-8-12-6-4-5-7-13(12)17/h12-13H,4-11H2,1-3H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyQVVIUVJQTXPOMW-STQMWFEESA-N
MW316.47 g/mol
LogP2.17
Rot. Bonds3

About (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 95968829) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID95968829
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H28N2O3S/c1-15(2,3)21(19,20)11-9-16-14(18)17-10-8-12-6-4-5-7-13(12)17/h12-13H,4-11H2,1-3H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyQVVIUVJQTXPOMW-STQMWFEESA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 95968829) is (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is CC(C)(C)S(=O)(=O)CCNC(=O)N1CC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is QVVIUVJQTXPOMW-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-15(2,3)21(19,20)11-9-16-14(18)17-10-8-12-6-4-5-7-13(12)17/h12-13H,4-11H2,1-3H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 316.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 95968829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).