(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C15H28N2O2S — CID 95968433

IUPAC(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H28N2O2S/c1-15(2,19)11-20-10-8-16-14(18)17-9-7-12-5-3-4-6-13(12)17/h12-13,19H,3-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyGJIPZFNPCDNVQH-STQMWFEESA-N
MW300.47 g/mol
LogP2.46
Rot. Bonds5

About (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 95968433) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID95968433
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H28N2O2S/c1-15(2,19)11-20-10-8-16-14(18)17-9-7-12-5-3-4-6-13(12)17/h12-13,19H,3-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyGJIPZFNPCDNVQH-STQMWFEESA-N
XLogP2.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide with MolForge

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Related Compounds

N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 71867714
N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 71867792
N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 71920728
N-(2-tert-butylsulfinylethyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 71920755
1-(3-Ethylcyclohexyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925070
(3aR,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968432
(3aR,7aR)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968434
(3aS,7aR)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968435
(3aR,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968828
(3aS,7aS)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968829
(3aR,7aR)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968830
(3aS,7aR)-N-(2-tert-butylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968831

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 95968433) is (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is CC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is GJIPZFNPCDNVQH-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-15(2,19)11-20-10-8-16-14(18)17-9-7-12-5-3-4-6-13(12)17/h12-13,19H,3-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 300.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 95968433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).