2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone

C19H35N3O2 — CID 119896610

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
SMILESCCN(CC)CCOC1CCN(C(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C19H35N3O2/c1-3-21(4-2)11-12-24-16-9-10-22(14-16)19(23)18-13-15-7-5-6-8-17(15)20-18/h15-18,20H,3-14H2,1-2H3
InChIKeyORNYUMAKLBTWAP-UHFFFAOYSA-N
MW337.51 g/mol
LogP1.87
Rot. Bonds7

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone (PubChem CID 119896610) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
PubChem CID119896610
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
SMILESCCN(CC)CCOC1CCN(C(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C19H35N3O2/c1-3-21(4-2)11-12-24-16-9-10-22(14-16)19(23)18-13-15-7-5-6-8-17(15)20-18/h15-18,20H,3-14H2,1-2H3
InChIKeyORNYUMAKLBTWAP-UHFFFAOYSA-N
XLogP1.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone (CID 119896610) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone is CCN(CC)CCOC1CCN(C(=O)C2CC3CCCCC3N2)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone?
The InChIKey is ORNYUMAKLBTWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-3-21(4-2)11-12-24-16-9-10-22(14-16)19(23)18-13-15-7-5-6-8-17(15)20-18/h15-18,20H,3-14H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone has a molecular weight of 337.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119896610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).