(3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one

C24H17ClN2O — CID 90670848

IUPAC(3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C24H17ClN2O/c25-23-19(14-20-17-10-4-6-12-21(17)26-24(20)28)18-11-5-7-13-22(18)27(23)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,26,28)/b20-14+
InChIKeyBPYIGHVTPGGTOR-XSFVSMFZSA-N
MW384.87 g/mol
LogP5.84
Rot. Bonds3

About (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one

(3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one (PubChem CID 90670848) has the molecular formula C24H17ClN2O and a molecular weight of 384.87 g/mol. Its IUPAC name is (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one
PubChem CID90670848
Molecular FormulaC24H17ClN2O
Molecular Weight384.87 g/mol
Exact Mass384.10
IUPAC Name(3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C24H17ClN2O/c25-23-19(14-20-17-10-4-6-12-21(17)26-24(20)28)18-11-5-7-13-22(18)27(23)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,26,28)/b20-14+
InChIKeyBPYIGHVTPGGTOR-XSFVSMFZSA-N
XLogP5.84
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one (CID 90670848) is (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1c(Cl)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is BPYIGHVTPGGTOR-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H17ClN2O/c25-23-19(14-20-17-10-4-6-12-21(17)26-24(20)28)18-11-5-7-13-22(18)27(23)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,26,28)/b20-14+.
What are the key properties of (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 384.87 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-benzyl-2-chloroindol-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 90670848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).