(2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate

C23H17FN4O4 — CID 91405683

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate
SMILES[N-]=[N+]=NCc1ccc(C=C2C=C(CC(=O)On3c(O)ccc3O)c3cc(F)ccc32)cc1
InChIInChI=1S/C23H17FN4O4/c24-18-5-6-19-16(9-14-1-3-15(4-2-14)13-26-27-25)10-17(20(19)12-18)11-23(31)32-28-21(29)7-8-22(28)30/h1-10,12,29-30H,11,13H2
InChIKeyBYBXPRYXGKLLML-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.83
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate (PubChem CID 91405683) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate
PubChem CID91405683
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate
SMILES[N-]=[N+]=NCc1ccc(C=C2C=C(CC(=O)On3c(O)ccc3O)c3cc(F)ccc32)cc1
InChIInChI=1S/C23H17FN4O4/c24-18-5-6-19-16(9-14-1-3-15(4-2-14)13-26-27-25)10-17(20(19)12-18)11-23(31)32-28-21(29)7-8-22(28)30/h1-10,12,29-30H,11,13H2
InChIKeyBYBXPRYXGKLLML-UHFFFAOYSA-N
XLogP4.83
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-pyren-1-ylbutanoate
CID 53753149
[3-(9H-fluoren-9-ylmethyl)-2,5-dihydroxypyrrol-1-yl] hydrogen carbonate
CID 54052342
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(2,5-Dihydroxypyrrol-1-yl) 2-[6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 91040855
(2,5-Dihydroxypyrrol-1-yl) 2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 91342204
(2,5-Dihydroxypyrrol-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
CID 91393557
(2,5-Dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate
CID 123410084
(2,5-Dihydroxypyrrol-1-yl) 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
CID 123921735
(2,5-Dihydroxypyrrol-1-yl) 4-[(3-amino-2,4-difluorophenyl)methyl]benzoate
CID 124005759
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,4-difluoro-3-methylphenyl)methyl]benzoate
CID 124011878
(2,5-Dihydroxypyrrol-1-yl) 4-(4-azidophenyl)butanoate
CID 90876376

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate (CID 91405683) is (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate is [N-]=[N+]=NCc1ccc(C=C2C=C(CC(=O)On3c(O)ccc3O)c3cc(F)ccc32)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate?
The InChIKey is BYBXPRYXGKLLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c24-18-5-6-19-16(9-14-1-3-15(4-2-14)13-26-27-25)10-17(20(19)12-18)11-23(31)32-28-21(29)7-8-22(28)30/h1-10,12,29-30H,11,13H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate has a molecular weight of 432.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate is sourced from PubChem (CID 91405683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).