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

C15H21N3O — CID 82752954

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
SMILESNNc1ccc(C(=O)N2CCC3CCCCC32)cc1
InChIInChI=1S/C15H21N3O/c16-17-13-7-5-12(6-8-13)15(19)18-10-9-11-3-1-2-4-14(11)18/h5-8,11,14,17H,1-4,9-10,16H2
InChIKeyNAVKPNRQARTILW-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.38
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone (PubChem CID 82752954) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
PubChem CID82752954
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
SMILESNNc1ccc(C(=O)N2CCC3CCCCC32)cc1
InChIInChI=1S/C15H21N3O/c16-17-13-7-5-12(6-8-13)15(19)18-10-9-11-3-1-2-4-14(11)18/h5-8,11,14,17H,1-4,9-10,16H2
InChIKeyNAVKPNRQARTILW-UHFFFAOYSA-N
XLogP2.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.38
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

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-(3,5-difluoro-4-hydrazinylphenyl)methanone
CID 82752821
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
(2-ethylpiperidin-1-yl)-(4-hydrazinylphenyl)methanone
CID 62242268
(2-cyclopentylpyrrolidin-1-yl)-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211657
5-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-1H-pyridin-2-one
CID 78989346
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone (CID 82752954) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone is NNc1ccc(C(=O)N2CCC3CCCCC32)cc1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone?
The InChIKey is NAVKPNRQARTILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-17-13-7-5-12(6-8-13)15(19)18-10-9-11-3-1-2-4-14(11)18/h5-8,11,14,17H,1-4,9-10,16H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.38, 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-(4-hydrazinylphenyl)methanone is sourced from PubChem (CID 82752954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).