4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline

C31H26BrN3O2S — CID 11467372

IUPAC4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=C/c2c(/C=C/c3ccc(Br)cc3)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H26BrN3O2S/c1-34(2)26-19-17-25(18-20-26)33-22-31-29(21-14-23-12-15-24(32)16-13-23)28-10-6-7-11-30(28)35(31)38(36,37)27-8-4-3-5-9-27/h3-22H,1-2H3/b21-14+,33-22+
InChIKeyQJMCRGSVKXLREM-PRPKHJJJSA-N
MW584.54 g/mol
LogP7.63
Rot. Bonds7

About 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline

4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline (PubChem CID 11467372) has the molecular formula C31H26BrN3O2S and a molecular weight of 584.54 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline
PubChem CID11467372
Molecular FormulaC31H26BrN3O2S
Molecular Weight584.54 g/mol
Exact Mass583.09
IUPAC Name4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=C/c2c(/C=C/c3ccc(Br)cc3)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H26BrN3O2S/c1-34(2)26-19-17-25(18-20-26)33-22-31-29(21-14-23-12-15-24(32)16-13-23)28-10-6-7-11-30(28)35(31)38(36,37)27-8-4-3-5-9-27/h3-22H,1-2H3/b21-14+,33-22+
InChIKeyQJMCRGSVKXLREM-PRPKHJJJSA-N
XLogP7.63
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline 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

Pyrrolidinylindole, 6
CID 10136837
N-benzenesulfonylgramine antagonist, 8
CID 11723168
Substituted phenylsulfonyltryptamine, 11b
CID 23655287
1-(4-Bromophenyl)sulfonyl-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)indole
CID 11190207
5HT6-ligand-1
CID 24965679
1-(2-Bromophenyl)sulfonyl-3-(1-ethylpyrrolidin-3-yl)indole
CID 56666594
N,N-dimethyl-2-(1-tosyl-1H-indol-3-yl)ethanamine
CID 44438719
2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11396708
1-(2-Bromophenyl)sulfonyl-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-fluoroindole
CID 56676956
N'-[(1-benzyl-1H-indol-3-yl)methylene]benzenesulfonohydrazide
CID 6894189
1-[(4-bromophenyl)sulfonyl]-1H-indole
CID 2862716
N,N-dimethyl-2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 9927441

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline?
The IUPAC name of 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline (CID 11467372) is 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline?
The canonical SMILES for 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline is CN(C)c1ccc(/N=C/c2c(/C=C/c3ccc(Br)cc3)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline?
The InChIKey is QJMCRGSVKXLREM-PRPKHJJJSA-N. The full InChI is InChI=1S/C31H26BrN3O2S/c1-34(2)26-19-17-25(18-20-26)33-22-31-29(21-14-23-12-15-24(32)16-13-23)28-10-6-7-11-30(28)35(31)38(36,37)27-8-4-3-5-9-27/h3-22H,1-2H3/b21-14+,33-22+.
What are the key properties of 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline?
4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline has a molecular weight of 584.54 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline is sourced from PubChem (CID 11467372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).