ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate

C11H10FN3O3 — CID 135836804

IUPACethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate
SMILESCCOC(=O)/N=N/c1c(O)[nH]c2cc(F)ccc12
InChIInChI=1S/C11H10FN3O3/c1-2-18-11(17)15-14-9-7-4-3-6(12)5-8(7)13-10(9)16/h3-5,13,16H,2H2,1H3/b15-14+
InChIKeyXGVYJTOKKXFJFE-CCEZHUSRSA-N
MW251.22 g/mol
LogP3.25
Rot. Bonds2

About ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate

ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate (PubChem CID 135836804) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate.

Molecular Properties

Compound Nameethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate
PubChem CID135836804
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Nameethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate
SMILESCCOC(=O)/N=N/c1c(O)[nH]c2cc(F)ccc12
InChIInChI=1S/C11H10FN3O3/c1-2-18-11(17)15-14-9-7-4-3-6(12)5-8(7)13-10(9)16/h3-5,13,16H,2H2,1H3/b15-14+
InChIKeyXGVYJTOKKXFJFE-CCEZHUSRSA-N
XLogP3.25
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate?
The IUPAC name of ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate (CID 135836804) is ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate.
What is the SMILES notation for ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate?
The canonical SMILES for ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate is CCOC(=O)/N=N/c1c(O)[nH]c2cc(F)ccc12.
What is the InChIKey of ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate?
The InChIKey is XGVYJTOKKXFJFE-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-2-18-11(17)15-14-9-7-4-3-6(12)5-8(7)13-10(9)16/h3-5,13,16H,2H2,1H3/b15-14+.
What are the key properties of ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate?
ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate has a molecular weight of 251.22 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate is sourced from PubChem (CID 135836804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).