(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C24H16Cl2N2O2S — CID 17349261

IUPAC(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2N2O2S/c25-19-8-10-21(11-9-19)31(29,30)22(14-27)13-18-16-28(24-7-2-1-6-23(18)24)15-17-4-3-5-20(26)12-17/h1-13,16H,15H2/b22-13+
InChIKeyGYDLFUPFVJUMPU-LPYMAVHISA-N
MW467.38 g/mol
LogP6.33
Rot. Bonds5

About (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 17349261) has the molecular formula C24H16Cl2N2O2S and a molecular weight of 467.38 g/mol. Its IUPAC name is (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID17349261
Molecular FormulaC24H16Cl2N2O2S
Molecular Weight467.38 g/mol
Exact Mass466.03
IUPAC Name(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2N2O2S/c25-19-8-10-21(11-9-19)31(29,30)22(14-27)13-18-16-28(24-7-2-1-6-23(18)24)15-17-4-3-5-20(26)12-17/h1-13,16H,15H2/b22-13+
InChIKeyGYDLFUPFVJUMPU-LPYMAVHISA-N
XLogP6.33
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile
CID 45029403
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 17349261) is (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#C/C(=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is GYDLFUPFVJUMPU-LPYMAVHISA-N. The full InChI is InChI=1S/C24H16Cl2N2O2S/c25-19-8-10-21(11-9-19)31(29,30)22(14-27)13-18-16-28(24-7-2-1-6-23(18)24)15-17-4-3-5-20(26)12-17/h1-13,16H,15H2/b22-13+.
What are the key properties of (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 467.38 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 17349261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).