(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one

C23H20BrClN2O — CID 21370141

IUPAC(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one
SMILESCc1cc(-n2c(C)cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c2C)cc(C)c1Br
InChIInChI=1S/C23H20BrClN2O/c1-12-7-18(8-13(2)22(12)24)27-14(3)9-16(15(27)4)10-20-19-6-5-17(25)11-21(19)26-23(20)28/h5-11H,1-4H3,(H,26,28)/b20-10+
InChIKeyCUSFCHLTDOWWFN-KEBDBYFISA-N
MW455.78 g/mol
LogP6.62
Rot. Bonds2

About (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one

(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one (PubChem CID 21370141) has the molecular formula C23H20BrClN2O and a molecular weight of 455.78 g/mol. Its IUPAC name is (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one
PubChem CID21370141
Molecular FormulaC23H20BrClN2O
Molecular Weight455.78 g/mol
Exact Mass454.04
IUPAC Name(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one
SMILESCc1cc(-n2c(C)cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c2C)cc(C)c1Br
InChIInChI=1S/C23H20BrClN2O/c1-12-7-18(8-13(2)22(12)24)27-14(3)9-16(15(27)4)10-20-19-6-5-17(25)11-21(19)26-23(20)28/h5-11H,1-4H3,(H,26,28)/b20-10+
InChIKeyCUSFCHLTDOWWFN-KEBDBYFISA-N
XLogP6.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one (CID 21370141) is (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one is Cc1cc(-n2c(C)cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c2C)cc(C)c1Br.
What is the InChIKey of (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one?
The InChIKey is CUSFCHLTDOWWFN-KEBDBYFISA-N. The full InChI is InChI=1S/C23H20BrClN2O/c1-12-7-18(8-13(2)22(12)24)27-14(3)9-16(15(27)4)10-20-19-6-5-17(25)11-21(19)26-23(20)28/h5-11H,1-4H3,(H,26,28)/b20-10+.
What are the key properties of (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one?
(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one has a molecular weight of 455.78 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one is sourced from PubChem (CID 21370141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).