N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C17H27N3OS — CID 119830029

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCN(C)C(CNC(=O)C1CC2CCCCC2N1)c1cccs1
InChIInChI=1S/C17H27N3OS/c1-20(2)15(16-8-5-9-22-16)11-18-17(21)14-10-12-6-3-4-7-13(12)19-14/h5,8-9,12-15,19H,3-4,6-7,10-11H2,1-2H3,(H,18,21)
InChIKeyYZNXKUNOKXSZQX-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119830029) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119830029
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCN(C)C(CNC(=O)C1CC2CCCCC2N1)c1cccs1
InChIInChI=1S/C17H27N3OS/c1-20(2)15(16-8-5-9-22-16)11-18-17(21)14-10-12-6-3-4-7-13(12)19-14/h5,8-9,12-15,19H,3-4,6-7,10-11H2,1-2H3,(H,18,21)
InChIKeyYZNXKUNOKXSZQX-UHFFFAOYSA-N
XLogP2.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119830029) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CN(C)C(CNC(=O)C1CC2CCCCC2N1)c1cccs1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is YZNXKUNOKXSZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-20(2)15(16-8-5-9-22-16)11-18-17(21)14-10-12-6-3-4-7-13(12)19-14/h5,8-9,12-15,19H,3-4,6-7,10-11H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119830029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).