methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate

C15H13FN4O2 — CID 141029275

IUPACmethyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate
SMILESCOC(=O)c1cn(C2=CCC(N=[N+]=[N-])C2)c2ccc(F)cc12
InChIInChI=1S/C15H13FN4O2/c1-22-15(21)13-8-20(11-4-3-10(7-11)18-19-17)14-5-2-9(16)6-12(13)14/h2,4-6,8,10H,3,7H2,1H3
InChIKeyDTSAUZKGELVBQQ-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.88
Rot. Bonds3

About methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate

methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate (PubChem CID 141029275) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate
PubChem CID141029275
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Namemethyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate
SMILESCOC(=O)c1cn(C2=CCC(N=[N+]=[N-])C2)c2ccc(F)cc12
InChIInChI=1S/C15H13FN4O2/c1-22-15(21)13-8-20(11-4-3-10(7-11)18-19-17)14-5-2-9(16)6-12(13)14/h2,4-6,8,10H,3,7H2,1H3
InChIKeyDTSAUZKGELVBQQ-UHFFFAOYSA-N
XLogP3.88
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.88
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[6-(azidomethyl)-2-pyridinyl]methyl]-5-fluoroindole-3-carboxylate
CID 54271522
methyl 1-[1-(6-azido-2-pyridinyl)ethyl]-5-fluoroindole-3-carboxylate
CID 150035735
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
trans-(1S,6R)-2-azido-6-(3,6-difluorocarbazol-9-yl)cyclohexan-1-ol
CID 134238529
dimethyl 6-fluoro-9-methylsulfonylcarbazole-2,3-dicarboxylate
CID 122217603
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436208
methyl 3-[(1-cyclopentyl-5-fluoroindazol-3-yl)methyl]pyridine-4-carboxylate
CID 148583128
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate
CID 70357212
methyl 2-(dimethylamino)-8-fluoro-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-3-carboxylate
CID 4980081

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate?
The IUPAC name of methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate (CID 141029275) is methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate is COC(=O)c1cn(C2=CCC(N=[N+]=[N-])C2)c2ccc(F)cc12.
What is the InChIKey of methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate?
The InChIKey is DTSAUZKGELVBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c1-22-15(21)13-8-20(11-4-3-10(7-11)18-19-17)14-5-2-9(16)6-12(13)14/h2,4-6,8,10H,3,7H2,1H3.
What are the key properties of methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate?
methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate has a molecular weight of 300.29 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-azidocyclopenten-1-yl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 141029275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).