methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate

C20H16BrN3O4 — CID 142579235

IUPACmethyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4/C3=N\OCCBr)c2c1
InChIInChI=1S/C20H16BrN3O4/c1-27-20(26)11-6-7-15-13(10-11)16(19(25)23-15)18-17(24-28-9-8-21)12-4-2-3-5-14(12)22-18/h2-7,10,23,25H,8-9H2,1H3/b24-17+
InChIKeyFYYNCMZQNXOQKJ-JJIBRWJFSA-N
MW442.27 g/mol
LogP3.91
Rot. Bonds5

About methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate

methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate (PubChem CID 142579235) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
PubChem CID142579235
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Namemethyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4/C3=N\OCCBr)c2c1
InChIInChI=1S/C20H16BrN3O4/c1-27-20(26)11-6-7-15-13(10-11)16(19(25)23-15)18-17(24-28-9-8-21)12-4-2-3-5-14(12)22-18/h2-7,10,23,25H,8-9H2,1H3/b24-17+
InChIKeyFYYNCMZQNXOQKJ-JJIBRWJFSA-N
XLogP3.91
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960
5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;methane
CID 157186105
1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
CID 170658214
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551236
3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162670039
(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551255
3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
CID 135897878
[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate
CID 135431642
[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate
CID 137106918

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate (CID 142579235) is methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4/C3=N\OCCBr)c2c1.
What is the InChIKey of methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate?
The InChIKey is FYYNCMZQNXOQKJ-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-27-20(26)11-6-7-15-13(10-11)16(19(25)23-15)18-17(24-28-9-8-21)12-4-2-3-5-14(12)22-18/h2-7,10,23,25H,8-9H2,1H3/b24-17+.
What are the key properties of methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate?
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate is sourced from PubChem (CID 142579235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).