1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C16H20FN3O3 — CID 51105630

IUPAC1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)C1CC2CCCCC2N1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20FN3O3/c17-12-5-6-14(20(22)23)11(7-12)9-19-13-4-2-1-3-10(13)8-15(19)16(18)21/h5-7,10,13,15H,1-4,8-9H2,(H2,18,21)
InChIKeyKDFOMIYYCVSKNC-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.35
Rot. Bonds4

About 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 51105630) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID51105630
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)C1CC2CCCCC2N1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20FN3O3/c17-12-5-6-14(20(22)23)11(7-12)9-19-13-4-2-1-3-10(13)8-15(19)16(18)21/h5-7,10,13,15H,1-4,8-9H2,(H2,18,21)
InChIKeyKDFOMIYYCVSKNC-UHFFFAOYSA-N
XLogP2.35
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731340
(2S,3aR,7aR)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124737460
(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100566091
1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 51131854
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
methyl (2S,3aR,7aS)-1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98786296
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909297
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 51105630) is 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)C1CC2CCCCC2N1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is KDFOMIYYCVSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c17-12-5-6-14(20(22)23)11(7-12)9-19-13-4-2-1-3-10(13)8-15(19)16(18)21/h5-7,10,13,15H,1-4,8-9H2,(H2,18,21).
What are the key properties of 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 51105630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).