ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate

C18H15BrN2O3 — CID 137006345

IUPACethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H15BrN2O3/c1-2-24-18(23)11-3-6-13(7-4-11)20-10-15-14-9-12(19)5-8-16(14)21-17(15)22/h3-10,21-22H,2H2,1H3/b20-10+
InChIKeyMRLUAZJWBUSPGM-KEBDBYFISA-N
MW387.23 g/mol
LogP4.56
Rot. Bonds4

About ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate

ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate (PubChem CID 137006345) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
PubChem CID137006345
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Nameethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H15BrN2O3/c1-2-24-18(23)11-3-6-13(7-4-11)20-10-15-14-9-12(19)5-8-16(14)21-17(15)22/h3-10,21-22H,2H2,1H3/b20-10+
InChIKeyMRLUAZJWBUSPGM-KEBDBYFISA-N
XLogP4.56
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(4-chlorophenyl)iminomethyl]-1H-indol-2-ol
CID 137006304
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate
CID 137006272
ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 137068988
3-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-indol-2-ol
CID 136996528
methyl 3-[[4-[(2-aminophenyl)carbamoyl]phenyl]iminomethyl]-2-hydroxy-1H-indole-5-carboxylate
CID 135911712
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
5-bromo-3-[(2-bromophenyl)iminomethyl]-1H-indol-2-ol
CID 137006340
4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid
CID 135837755
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
5-bromo-3-[(2-tert-butylphenyl)iminomethyl]-1H-indol-2-ol
CID 137006298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate (CID 137006345) is ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2c(O)[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
The InChIKey is MRLUAZJWBUSPGM-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-2-24-18(23)11-3-6-13(7-4-11)20-10-15-14-9-12(19)5-8-16(14)21-17(15)22/h3-10,21-22H,2H2,1H3/b20-10+.
What are the key properties of ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate has a molecular weight of 387.23 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 137006345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).