methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate

C23H19BrN2O3 — CID 126397689

IUPACmethyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C)cc3Br)c3ccccc32)o1
InChIInChI=1S/C23H19BrN2O3/c1-15-7-9-20(19(24)11-15)25-12-16-13-26(21-6-4-3-5-18(16)21)14-17-8-10-22(29-17)23(27)28-2/h3-13H,14H2,1-2H3/b25-12+
InChIKeyPFMSNJNZXTZMRZ-BRJLIKDPSA-N
MW451.32 g/mol
LogP5.89
Rot. Bonds5

About methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126397689) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126397689
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Namemethyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C)cc3Br)c3ccccc32)o1
InChIInChI=1S/C23H19BrN2O3/c1-15-7-9-20(19(24)11-15)25-12-16-13-26(21-6-4-3-5-18(16)21)14-17-8-10-22(29-17)23(27)28-2/h3-13H,14H2,1-2H3/b25-12+
InChIKeyPFMSNJNZXTZMRZ-BRJLIKDPSA-N
XLogP5.89
TPSA56.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]indol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126396153
methyl 5-[[3-[(5-chloro-2-methoxyphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398791
methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398177
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
methyl 5-[[3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398847
methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396938
methyl 5-[[3-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396487
methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398232
methyl 5-[[3-[(E)-[[2-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448
methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
methyl 5-[[3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396663

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126397689) is methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C)cc3Br)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is PFMSNJNZXTZMRZ-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-15-7-9-20(19(24)11-15)25-12-16-13-26(21-6-4-3-5-18(16)21)14-17-8-10-22(29-17)23(27)28-2/h3-13H,14H2,1-2H3/b25-12+.
What are the key properties of methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126397689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).