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

C14H16F2N2O — CID 105381490

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(F)c1F)N1CCC2CCCCC21
InChIInChI=1S/C14H16F2N2O/c15-12-10(5-7-17-13(12)16)14(19)18-8-6-9-3-1-2-4-11(9)18/h5,7,9,11H,1-4,6,8H2
InChIKeyKKNUCRGVKICHGM-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.76
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone (PubChem CID 105381490) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone
PubChem CID105381490
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(F)c1F)N1CCC2CCCCC21
InChIInChI=1S/C14H16F2N2O/c15-12-10(5-7-17-13(12)16)14(19)18-8-6-9-3-1-2-4-11(9)18/h5,7,9,11H,1-4,6,8H2
InChIKeyKKNUCRGVKICHGM-UHFFFAOYSA-N
XLogP2.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 80711637
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388424
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
CID 78958423
(2,3-difluoro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 105380117
(2,3-difluoro-4-pyridinyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 105380192
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550
(2,3-difluoro-4-pyridinyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 105381176
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 82753353
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106854446
N-[1-(2,3-difluoropyridine-4-carbonyl)piperidin-3-yl]acetamide
CID 105380881
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone (CID 105381490) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone is O=C(c1ccnc(F)c1F)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone?
The InChIKey is KKNUCRGVKICHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-12-10(5-7-17-13(12)16)14(19)18-8-6-9-3-1-2-4-11(9)18/h5,7,9,11H,1-4,6,8H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone has a molecular weight of 266.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone is sourced from PubChem (CID 105381490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).