2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid

C15H26N2O3 — CID 79804105

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1CC2CCCCC2N1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-15(4-2,14(19)20)17-13(18)12-9-10-7-5-6-8-11(10)16-12/h10-12,16H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLBONGNSHTHIJGX-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.67
Rot. Bonds5

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid (PubChem CID 79804105) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid
PubChem CID79804105
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1CC2CCCCC2N1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-15(4-2,14(19)20)17-13(18)12-9-10-7-5-6-8-11(10)16-12/h10-12,16H,3-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLBONGNSHTHIJGX-UHFFFAOYSA-N
XLogP1.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid (CID 79804105) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)C1CC2CCCCC2N1)C(=O)O.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid?
The InChIKey is LBONGNSHTHIJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-15(4-2,14(19)20)17-13(18)12-9-10-7-5-6-8-11(10)16-12/h10-12,16H,3-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79804105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).