2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone

C17H21N3O — CID 82753353

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
SMILESNCC#Cc1cnccc1C(=O)N1CCC2CCCCC21
InChIInChI=1S/C17H21N3O/c18-9-3-5-14-12-19-10-7-15(14)17(21)20-11-8-13-4-1-2-6-16(13)20/h7,10,12-13,16H,1-2,4,6,8-9,11,18H2
InChIKeyYEAROWJEAKTQII-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.80
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone (PubChem CID 82753353) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
PubChem CID82753353
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
SMILESNCC#Cc1cnccc1C(=O)N1CCC2CCCCC21
InChIInChI=1S/C17H21N3O/c18-9-3-5-14-12-19-10-7-15(14)17(21)20-11-8-13-4-1-2-6-16(13)20/h7,10,12-13,16H,1-2,4,6,8-9,11,18H2
InChIKeyYEAROWJEAKTQII-UHFFFAOYSA-N
XLogP1.80
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone (CID 82753353) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone is NCC#Cc1cnccc1C(=O)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone?
The InChIKey is YEAROWJEAKTQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c18-9-3-5-14-12-19-10-7-15(14)17(21)20-11-8-13-4-1-2-6-16(13)20/h7,10,12-13,16H,1-2,4,6,8-9,11,18H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone has a molecular weight of 283.38 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone is sourced from PubChem (CID 82753353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).