N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C16H27N3O — CID 60963195

IUPACN-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H27N3O/c1-12(2)11-19(9-5-8-17)16(20)15-10-13-6-3-4-7-14(13)18-15/h12-15,18H,3-7,9-11H2,1-2H3
InChIKeyUUIKVNCNFYPIEH-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.31
Rot. Bonds5

About N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 60963195) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID60963195
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H27N3O/c1-12(2)11-19(9-5-8-17)16(20)15-10-13-6-3-4-7-14(13)18-15/h12-15,18H,3-7,9-11H2,1-2H3
InChIKeyUUIKVNCNFYPIEH-UHFFFAOYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 60963195) is N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC(C)CN(CCC#N)C(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is UUIKVNCNFYPIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)11-19(9-5-8-17)16(20)15-10-13-6-3-4-7-14(13)18-15/h12-15,18H,3-7,9-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 277.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 60963195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).