5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one

C25H31ClN2O — CID 57288768

IUPAC5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one
SMILESCCCCN(CCCC)c1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1
InChIInChI=1S/C25H31ClN2O/c1-3-5-15-28(16-6-4-2)21-10-7-19(8-11-21)18-23-22-17-20(13-14-26)9-12-24(22)27-25(23)29/h7-12,17-18H,3-6,13-16H2,1-2H3,(H,27,29)
InChIKeyWQSJIXMFBZHTAX-UHFFFAOYSA-N
MW410.99 g/mol
LogP6.37
Rot. Bonds10

About 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one (PubChem CID 57288768) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one
PubChem CID57288768
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one
SMILESCCCCN(CCCC)c1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1
InChIInChI=1S/C25H31ClN2O/c1-3-5-15-28(16-6-4-2)21-10-7-19(8-11-21)18-23-22-17-20(13-14-26)9-12-24(22)27-25(23)29/h7-12,17-18H,3-6,13-16H2,1-2H3,(H,27,29)
InChIKeyWQSJIXMFBZHTAX-UHFFFAOYSA-N
XLogP6.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one (CID 57288768) is 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one is CCCCN(CCCC)c1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1.
What is the InChIKey of 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is WQSJIXMFBZHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O/c1-3-5-15-28(16-6-4-2)21-10-7-19(8-11-21)18-23-22-17-20(13-14-26)9-12-24(22)27-25(23)29/h7-12,17-18H,3-6,13-16H2,1-2H3,(H,27,29).
What are the key properties of 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 410.99 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57288768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).