2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide

C16H22FN3O — CID 82751891

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide
SMILESNc1ccc(F)c(NC(=O)CN2CCC3CCCCC32)c1
InChIInChI=1S/C16H22FN3O/c17-13-6-5-12(18)9-14(13)19-16(21)10-20-8-7-11-3-1-2-4-15(11)20/h5-6,9,11,15H,1-4,7-8,10,18H2,(H,19,21)
InChIKeyOOBJFALTGSTLDO-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.61
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide (PubChem CID 82751891) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide
PubChem CID82751891
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide
SMILESNc1ccc(F)c(NC(=O)CN2CCC3CCCCC32)c1
InChIInChI=1S/C16H22FN3O/c17-13-6-5-12(18)9-14(13)19-16(21)10-20-8-7-11-3-1-2-4-15(11)20/h5-6,9,11,15H,1-4,7-8,10,18H2,(H,19,21)
InChIKeyOOBJFALTGSTLDO-UHFFFAOYSA-N
XLogP2.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(3-aminophenyl)acetamide
CID 82746898
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-aminophenyl)acetamide
CID 82746693
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 11931084
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(4-amino-2-methylphenyl)acetamide
CID 65319594
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 11931116
2-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]-N-(2,5-difluorophenyl)acetamide
CID 100901426
N-(5-amino-2-fluorophenyl)-3-[2-(4-chlorophenyl)azetidin-1-yl]propanamide
CID 71923317
N-(5-amino-2-fluorophenyl)-2-(2,6-dioxopiperidin-1-yl)acetamide
CID 43447518
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
N-(5-amino-2-fluorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60884491
N-(5-amino-2-fluorophenyl)-3-(2,3-dimethylpiperidin-1-yl)propanamide
CID 62124048
N-(5-amino-2-fluorophenyl)-3-(2,4-dimethylpiperidin-1-yl)propanamide
CID 62329763

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide (CID 82751891) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide is Nc1ccc(F)c(NC(=O)CN2CCC3CCCCC32)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide?
The InChIKey is OOBJFALTGSTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-13-6-5-12(18)9-14(13)19-16(21)10-20-8-7-11-3-1-2-4-15(11)20/h5-6,9,11,15H,1-4,7-8,10,18H2,(H,19,21).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide has a molecular weight of 291.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide is sourced from PubChem (CID 82751891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).