methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate

C24H17BrN2O3 — CID 126396938

IUPACmethyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3cccc(Br)c3)c3ccccc32)o1
InChIInChI=1S/C24H17BrN2O3/c1-29-24(28)23-10-9-20(30-23)15-27-14-18(21-7-2-3-8-22(21)27)11-17(13-26)16-5-4-6-19(25)12-16/h2-12,14H,15H2,1H3/b17-11-
InChIKeyLZQCEWPVHPCHNK-BOPFTXTBSA-N
MW461.32 g/mol
LogP5.90
Rot. Bonds5

About methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126396938) has the molecular formula C24H17BrN2O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126396938
Molecular FormulaC24H17BrN2O3
Molecular Weight461.32 g/mol
Exact Mass460.04
IUPAC Namemethyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3cccc(Br)c3)c3ccccc32)o1
InChIInChI=1S/C24H17BrN2O3/c1-29-24(28)23-10-9-20(30-23)15-27-14-18(21-7-2-3-8-22(21)27)11-17(13-26)16-5-4-6-19(25)12-16/h2-12,14H,15H2,1H3/b17-11-
InChIKeyLZQCEWPVHPCHNK-BOPFTXTBSA-N
XLogP5.90
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396148
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(2-bromo-4-methylphenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126397689
methyl 5-[[3-[(3-chlorophenyl)iminomethyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398177
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796
methyl 5-[[3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398847
methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398232

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126396938) is methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C(/C#N)c3cccc(Br)c3)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is LZQCEWPVHPCHNK-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H17BrN2O3/c1-29-24(28)23-10-9-20(30-23)15-27-14-18(21-7-2-3-8-22(21)27)11-17(13-26)16-5-4-6-19(25)12-16/h2-12,14H,15H2,1H3/b17-11-.
What are the key properties of methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 461.32 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126396938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).