(3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one

C26H20Cl2N2O — CID 90670851

IUPAC(3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1c(Cl)n(CCCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H20Cl2N2O/c27-18-12-13-23-20(15-18)22(26(31)29-23)16-21-19-10-4-5-11-24(19)30(25(21)28)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2,(H,29,31)/b22-16+
InChIKeyLRDJXZILKWVYKK-CJLVFECKSA-N
MW447.37 g/mol
LogP7.07
Rot. Bonds5

About (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 90670851) has the molecular formula C26H20Cl2N2O and a molecular weight of 447.37 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one
PubChem CID90670851
Molecular FormulaC26H20Cl2N2O
Molecular Weight447.37 g/mol
Exact Mass446.10
IUPAC Name(3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1c(Cl)n(CCCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H20Cl2N2O/c27-18-12-13-23-20(15-18)22(26(31)29-23)16-21-19-10-4-5-11-24(19)30(25(21)28)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2,(H,29,31)/b22-16+
InChIKeyLRDJXZILKWVYKK-CJLVFECKSA-N
XLogP7.07
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 57.07
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)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one (CID 90670851) is (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=C\c1c(Cl)n(CCCc2ccccc2)c2ccccc12.
What is the InChIKey of (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is LRDJXZILKWVYKK-CJLVFECKSA-N. The full InChI is InChI=1S/C26H20Cl2N2O/c27-18-12-13-23-20(15-18)22(26(31)29-23)16-21-19-10-4-5-11-24(19)30(25(21)28)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2,(H,29,31)/b22-16+.
What are the key properties of (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 447.37 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 90670851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).