3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile

C18H11Cl3N2O2S — CID 68944420

IUPAC3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1c[nH]c2ccc(Cl)cc12)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl3N2O2S/c19-13-3-4-18-16(6-13)12(9-23-18)5-15(8-22)26(24,25)10-11-1-2-14(20)7-17(11)21/h1-7,9,23H,10H2
InChIKeyNIAMJNJROORJGC-UHFFFAOYSA-N
MW425.72 g/mol
LogP5.61
Rot. Bonds4

About 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile

3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68944420) has the molecular formula C18H11Cl3N2O2S and a molecular weight of 425.72 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68944420
Molecular FormulaC18H11Cl3N2O2S
Molecular Weight425.72 g/mol
Exact Mass423.96
IUPAC Name3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1c[nH]c2ccc(Cl)cc12)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl3N2O2S/c19-13-3-4-18-16(6-13)12(9-23-18)5-15(8-22)26(24,25)10-11-1-2-14(20)7-17(11)21/h1-7,9,23H,10H2
InChIKeyNIAMJNJROORJGC-UHFFFAOYSA-N
XLogP5.61
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68945682
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 68940910
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile (CID 68944420) is 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile is N#CC(=Cc1c[nH]c2ccc(Cl)cc12)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is NIAMJNJROORJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O2S/c19-13-3-4-18-16(6-13)12(9-23-18)5-15(8-22)26(24,25)10-11-1-2-14(20)7-17(11)21/h1-7,9,23H,10H2.
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 425.72 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68944420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).