ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate

C12H13N3O3 — CID 2429469

IUPACethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate
SMILESCCOC(=O)/N=N/c1c(O)n(C)c2ccccc12
InChIInChI=1S/C12H13N3O3/c1-3-18-12(17)14-13-10-8-6-4-5-7-9(8)15(2)11(10)16/h4-7,16H,3H2,1-2H3/b14-13+
InChIKeyMULPNEUAWGFBHP-BUHFOSPRSA-N
MW247.25 g/mol
LogP3.12
Rot. Bonds2

About ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate

ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate (PubChem CID 2429469) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate.

Molecular Properties

Compound Nameethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate
PubChem CID2429469
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate
SMILESCCOC(=O)/N=N/c1c(O)n(C)c2ccccc12
InChIInChI=1S/C12H13N3O3/c1-3-18-12(17)14-13-10-8-6-4-5-7-9(8)15(2)11(10)16/h4-7,16H,3H2,1-2H3/b14-13+
InChIKeyMULPNEUAWGFBHP-BUHFOSPRSA-N
XLogP3.12
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxy-1-methylindol-3-yl)iminocarbamate?
The IUPAC name of ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate (CID 2429469) is ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate.
What is the SMILES notation for ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate?
The canonical SMILES for ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate is CCOC(=O)/N=N/c1c(O)n(C)c2ccccc12.
What is the InChIKey of ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate?
The InChIKey is MULPNEUAWGFBHP-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-12(17)14-13-10-8-6-4-5-7-9(8)15(2)11(10)16/h4-7,16H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate?
ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate has a molecular weight of 247.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-hydroxy-1-methylindol-3-yl)iminocarbamate is sourced from PubChem (CID 2429469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).