[1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate

C14H12FN5O — CID 141029279

IUPAC[1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate
SMILESN#COc1cn([C@H]2CC[C@H](N=[N+]=[N-])C2)c2ccc(F)cc12
InChIInChI=1S/C14H12FN5O/c15-9-1-4-13-12(5-9)14(21-8-16)7-20(13)11-3-2-10(6-11)18-19-17/h1,4-5,7,10-11H,2-3,6H2/t10-,11-/m0/s1
InChIKeyLYSGSXZFLULTRN-QWRGUYRKSA-N
MW285.28 g/mol
LogP4.04
Rot. Bonds3

About [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate

[1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate (PubChem CID 141029279) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate.

Molecular Properties

Compound Name[1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate
PubChem CID141029279
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name[1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate
SMILESN#COc1cn([C@H]2CC[C@H](N=[N+]=[N-])C2)c2ccc(F)cc12
InChIInChI=1S/C14H12FN5O/c15-9-1-4-13-12(5-9)14(21-8-16)7-20(13)11-3-2-10(6-11)18-19-17/h1,4-5,7,10-11H,2-3,6H2/t10-,11-/m0/s1
InChIKeyLYSGSXZFLULTRN-QWRGUYRKSA-N
XLogP4.04
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate?
The IUPAC name of [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate (CID 141029279) is [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate.
What is the SMILES notation for [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate?
The canonical SMILES for [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate is N#COc1cn([C@H]2CC[C@H](N=[N+]=[N-])C2)c2ccc(F)cc12.
What is the InChIKey of [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate?
The InChIKey is LYSGSXZFLULTRN-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H12FN5O/c15-9-1-4-13-12(5-9)14(21-8-16)7-20(13)11-3-2-10(6-11)18-19-17/h1,4-5,7,10-11H,2-3,6H2/t10-,11-/m0/s1.
What are the key properties of [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate?
[1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate has a molecular weight of 285.28 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,3S)-3-azidocyclopentyl]-5-fluoroindol-3-yl] cyanate is sourced from PubChem (CID 141029279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).