ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate

C13H15N3O3 — CID 135557738

IUPACethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate
SMILESCCOC(=O)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C13H15N3O3/c1-4-19-13(18)16-15-11-9-6-7(2)5-8(3)10(9)14-12(11)17/h5-6,14,17H,4H2,1-3H3/b16-15+
InChIKeyMRGBQCJCWHZODV-FOCLMDBBSA-N
MW261.28 g/mol
LogP3.73
Rot. Bonds2

About ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate

ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate (PubChem CID 135557738) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate
PubChem CID135557738
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate
SMILESCCOC(=O)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C13H15N3O3/c1-4-19-13(18)16-15-11-9-6-7(2)5-8(3)10(9)14-12(11)17/h5-6,14,17H,4H2,1-3H3/b16-15+
InChIKeyMRGBQCJCWHZODV-FOCLMDBBSA-N
XLogP3.73
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.73
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-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate?
The IUPAC name of ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate (CID 135557738) is ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate.
What is the SMILES notation for ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate?
The canonical SMILES for ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate is CCOC(=O)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12.
What is the InChIKey of ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate?
The InChIKey is MRGBQCJCWHZODV-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-19-13(18)16-15-11-9-6-7(2)5-8(3)10(9)14-12(11)17/h5-6,14,17H,4H2,1-3H3/b16-15+.
What are the key properties of ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate?
ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate has a molecular weight of 261.28 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate is sourced from PubChem (CID 135557738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).