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

C11H20N2O3S — CID 11368976

IUPAC(2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCN1[C@H](C(=O)NS(C)(=O)=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H20N2O3S/c1-13-9-6-4-3-5-8(9)7-10(13)11(14)12-17(2,15)16/h8-10H,3-7H2,1-2H3,(H,12,14)/t8-,9-,10-/m0/s1
InChIKeyHVVUMVNCBDPULJ-GUBZILKMSA-N
MW260.36 g/mol
LogP0.33
Rot. Bonds2

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

(2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 11368976) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID11368976
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCN1[C@H](C(=O)NS(C)(=O)=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H20N2O3S/c1-13-9-6-4-3-5-8(9)7-10(13)11(14)12-17(2,15)16/h8-10H,3-7H2,1-2H3,(H,12,14)/t8-,9-,10-/m0/s1
InChIKeyHVVUMVNCBDPULJ-GUBZILKMSA-N
XLogP0.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.33
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-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 11368976) is (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CN1[C@H](C(=O)NS(C)(=O)=O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is HVVUMVNCBDPULJ-GUBZILKMSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-13-9-6-4-3-5-8(9)7-10(13)11(14)12-17(2,15)16/h8-10H,3-7H2,1-2H3,(H,12,14)/t8-,9-,10-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 0.33, 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-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 11368976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).