(3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one

C21H12BrCl2NO — CID 42600728

IUPAC(3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
SMILESO=C1/C(=C\c2cccc(Br)c2)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12BrCl2NO/c22-14-6-3-5-13(11-14)12-16-15-7-1-2-10-19(15)25(21(16)26)20-17(23)8-4-9-18(20)24/h1-12H/b16-12-
InChIKeySXNFLNBXOVNKIF-VBKFSLOCSA-N
MW445.14 g/mol
LogP6.97
Rot. Bonds2

About (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one

(3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (PubChem CID 42600728) has the molecular formula C21H12BrCl2NO and a molecular weight of 445.14 g/mol. Its IUPAC name is (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
PubChem CID42600728
Molecular FormulaC21H12BrCl2NO
Molecular Weight445.14 g/mol
Exact Mass442.95
IUPAC Name(3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
SMILESO=C1/C(=C\c2cccc(Br)c2)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12BrCl2NO/c22-14-6-3-5-13(11-14)12-16-15-7-1-2-10-19(15)25(21(16)26)20-17(23)8-4-9-18(20)24/h1-12H/b16-12-
InChIKeySXNFLNBXOVNKIF-VBKFSLOCSA-N
XLogP6.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.14
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The IUPAC name of (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (CID 42600728) is (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is O=C1/C(=C\c2cccc(Br)c2)c2ccccc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The InChIKey is SXNFLNBXOVNKIF-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H12BrCl2NO/c22-14-6-3-5-13(11-14)12-16-15-7-1-2-10-19(15)25(21(16)26)20-17(23)8-4-9-18(20)24/h1-12H/b16-12-.
What are the key properties of (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
(3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one has a molecular weight of 445.14 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-bromophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is sourced from PubChem (CID 42600728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).