2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone

C17H22N2O — CID 106893464

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone
SMILESO=C(C1Cc2ccccc2C1)N1CCCC2CNCC21
InChIInChI=1S/C17H22N2O/c20-17(15-8-12-4-1-2-5-13(12)9-15)19-7-3-6-14-10-18-11-16(14)19/h1-2,4-5,14-16,18H,3,6-11H2
InChIKeyCUFKSSVDIPXSPW-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.61
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone (PubChem CID 106893464) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone
PubChem CID106893464
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone
SMILESO=C(C1Cc2ccccc2C1)N1CCCC2CNCC21
InChIInChI=1S/C17H22N2O/c20-17(15-8-12-4-1-2-5-13(12)9-15)19-7-3-6-14-10-18-11-16(14)19/h1-2,4-5,14-16,18H,3,6-11H2
InChIKeyCUFKSSVDIPXSPW-UHFFFAOYSA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone (CID 106893464) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone is O=C(C1Cc2ccccc2C1)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone?
The InChIKey is CUFKSSVDIPXSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c20-17(15-8-12-4-1-2-5-13(12)9-15)19-7-3-6-14-10-18-11-16(14)19/h1-2,4-5,14-16,18H,3,6-11H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone has a molecular weight of 270.38 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone is sourced from PubChem (CID 106893464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).