methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate

C10H8BrN3O3 — CID 740762

IUPACmethyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate
SMILESCOC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H8BrN3O3/c1-17-10(16)14-13-8-6-4-5(11)2-3-7(6)12-9(8)15/h2-4,12,15H,1H3/b14-13+
InChIKeyJEKZOTXCRJKHLV-BUHFOSPRSA-N
MW298.10 g/mol
LogP3.49
Rot. Bonds1

About methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate

methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate (PubChem CID 740762) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate.

Molecular Properties

Compound Namemethyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate
PubChem CID740762
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC Namemethyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate
SMILESCOC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H8BrN3O3/c1-17-10(16)14-13-8-6-4-5(11)2-3-7(6)12-9(8)15/h2-4,12,15H,1H3/b14-13+
InChIKeyJEKZOTXCRJKHLV-BUHFOSPRSA-N
XLogP3.49
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 53.49
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'}

Analyze methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate?
The IUPAC name of methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate (CID 740762) is methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate.
What is the SMILES notation for methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate?
The canonical SMILES for methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate is COC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate?
The InChIKey is JEKZOTXCRJKHLV-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c1-17-10(16)14-13-8-6-4-5(11)2-3-7(6)12-9(8)15/h2-4,12,15H,1H3/b14-13+.
What are the key properties of methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate?
methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate has a molecular weight of 298.10 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]carbamate is sourced from PubChem (CID 740762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).