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

C15H19F2N3O — CID 82752821

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone
SMILESNNc1c(F)cc(C(=O)N2CCC3CCCCC32)cc1F
InChIInChI=1S/C15H19F2N3O/c16-11-7-10(8-12(17)14(11)19-18)15(21)20-6-5-9-3-1-2-4-13(9)20/h7-9,13,19H,1-6,18H2
InChIKeyIGDZLHRFNZYORT-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.66
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone (PubChem CID 82752821) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone
PubChem CID82752821
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone
SMILESNNc1c(F)cc(C(=O)N2CCC3CCCCC32)cc1F
InChIInChI=1S/C15H19F2N3O/c16-11-7-10(8-12(17)14(11)19-18)15(21)20-6-5-9-3-1-2-4-13(9)20/h7-9,13,19H,1-6,18H2
InChIKeyIGDZLHRFNZYORT-UHFFFAOYSA-N
XLogP2.66
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone
CID 65324906
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 62659921
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
CID 78989235
(2-cyclopentylpyrrolidin-1-yl)-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211657
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone
CID 82746772
(3,5-difluoro-4-hydrazinylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886410

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone (CID 82752821) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone is NNc1c(F)cc(C(=O)N2CCC3CCCCC32)cc1F.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone?
The InChIKey is IGDZLHRFNZYORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c16-11-7-10(8-12(17)14(11)19-18)15(21)20-6-5-9-3-1-2-4-13(9)20/h7-9,13,19H,1-6,18H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone has a molecular weight of 295.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 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-(3,5-difluoro-4-hydrazinylphenyl)methanone is sourced from PubChem (CID 82752821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).