(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile

C18H12BrClN2O2S — CID 68945682

IUPAC(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#C/C(=C/c1c[nH]c2ccc(Br)cc12)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN2O2S/c19-14-3-6-18-17(8-14)13(10-22-18)7-16(9-21)25(23,24)11-12-1-4-15(20)5-2-12/h1-8,10,22H,11H2/b16-7-
InChIKeyWMRFJNYABMJOKO-APSNUPSMSA-N
MW435.73 g/mol
LogP5.06
Rot. Bonds4

About (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile

(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68945682) has the molecular formula C18H12BrClN2O2S and a molecular weight of 435.73 g/mol. Its IUPAC name is (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68945682
Molecular FormulaC18H12BrClN2O2S
Molecular Weight435.73 g/mol
Exact Mass433.95
IUPAC Name(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#C/C(=C/c1c[nH]c2ccc(Br)cc12)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN2O2S/c19-14-3-6-18-17(8-14)13(10-22-18)7-16(9-21)25(23,24)11-12-1-4-15(20)5-2-12/h1-8,10,22H,11H2/b16-7-
InChIKeyWMRFJNYABMJOKO-APSNUPSMSA-N
XLogP5.06
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 55.06
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

3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 68543701
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912
(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 87631246
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 68942208
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile (CID 68945682) is (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile is N#C/C(=C/c1c[nH]c2ccc(Br)cc12)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is WMRFJNYABMJOKO-APSNUPSMSA-N. The full InChI is InChI=1S/C18H12BrClN2O2S/c19-14-3-6-18-17(8-14)13(10-22-18)7-16(9-21)25(23,24)11-12-1-4-15(20)5-2-12/h1-8,10,22H,11H2/b16-7-.
What are the key properties of (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile?
(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 435.73 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68945682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).