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

C14H19N3O — CID 82747718

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
SMILESNc1ccc(C(=O)N2CCC3CCCCC32)nc1
InChIInChI=1S/C14H19N3O/c15-11-5-6-12(16-9-11)14(18)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,15H2
InChIKeyDIAXOFJYZDCECB-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.07
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone (PubChem CID 82747718) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
PubChem CID82747718
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
SMILESNc1ccc(C(=O)N2CCC3CCCCC32)nc1
InChIInChI=1S/C14H19N3O/c15-11-5-6-12(16-9-11)14(18)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,15H2
InChIKeyDIAXOFJYZDCECB-UHFFFAOYSA-N
XLogP2.07
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-2-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 81319885
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone
CID 107339471
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
CID 65320580
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104641595
(5-amino-2-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633795
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120689002
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-aminopyrazin-2-yl)methanone
CID 113381911
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
(5-amino-2-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 81316793

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone (CID 82747718) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone is Nc1ccc(C(=O)N2CCC3CCCCC32)nc1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone?
The InChIKey is DIAXOFJYZDCECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-11-5-6-12(16-9-11)14(18)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,15H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone has a molecular weight of 245.33 g/mol, XLogP of 2.07, 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-(5-amino-2-pyridinyl)methanone is sourced from PubChem (CID 82747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).