1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone

C15H21N3O — CID 107339471

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone
SMILESNc1ccc(CC(=O)N2CCC3CCCCC32)nc1
InChIInChI=1S/C15H21N3O/c16-12-5-6-13(17-10-12)9-15(19)18-8-7-11-3-1-2-4-14(11)18/h5-6,10-11,14H,1-4,7-9,16H2
InChIKeyVBSIZKFPBMCFIJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.00
Rot. Bonds2

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone (PubChem CID 107339471) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone
PubChem CID107339471
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone
SMILESNc1ccc(CC(=O)N2CCC3CCCCC32)nc1
InChIInChI=1S/C15H21N3O/c16-12-5-6-13(17-10-12)9-15(19)18-8-7-11-3-1-2-4-14(11)18/h5-6,10-11,14H,1-4,7-9,16H2
InChIKeyVBSIZKFPBMCFIJ-UHFFFAOYSA-N
XLogP2.00
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone with MolForge

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Related Compounds

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-amino-2-pyridinyl)ethanone
CID 107338538
2-(5-amino-2-pyridinyl)-1-(2-methylazepan-1-yl)ethanone;hydrochloride
CID 120632859
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
methyl 1-[2-(5-amino-2-pyridinyl)acetyl]piperidine-2-carboxylate
CID 107337953
2-(5-amino-2-pyridinyl)-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone;dihydrochloride
CID 120647136
2-(5-amino-2-pyridinyl)-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 107339308
2-(5-amino-2-pyridinyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 107337486
2-(5-amino-2-pyridinyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone;dihydrochloride
CID 120645633
1-[2-(5-amino-2-pyridinyl)acetyl]-N-cyclopropylpyrrolidine-2-carboxamide;hydrochloride
CID 120622960
1-[2-(5-amino-2-pyridinyl)acetyl]piperidine-4-carboxamide
CID 107337428
2-(5-amino-2-pyridinyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 120641372
2-(5-amino-2-pyridinyl)-1-(4-methylazepan-1-yl)ethanone
CID 107338827

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone (CID 107339471) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone is Nc1ccc(CC(=O)N2CCC3CCCCC32)nc1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone?
The InChIKey is VBSIZKFPBMCFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-12-5-6-13(17-10-12)9-15(19)18-8-7-11-3-1-2-4-14(11)18/h5-6,10-11,14H,1-4,7-9,16H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone is sourced from PubChem (CID 107339471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).