3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one

C24H27N3O2 — CID 57226033

IUPAC3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(C=C3C(=O)Nc4ccccc43)cc2)CC1
InChIInChI=1S/C24H27N3O2/c1-24(2,3)23(29)27-14-12-26(13-15-27)18-10-8-17(9-11-18)16-20-19-6-4-5-7-21(19)25-22(20)28/h4-11,16H,12-15H2,1-3H3,(H,25,28)
InChIKeyIRKOUTSPSXMOIQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.87
Rot. Bonds2

About 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one

3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 57226033) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one
PubChem CID57226033
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(C=C3C(=O)Nc4ccccc43)cc2)CC1
InChIInChI=1S/C24H27N3O2/c1-24(2,3)23(29)27-14-12-26(13-15-27)18-10-8-17(9-11-18)16-20-19-6-4-5-7-21(19)25-22(20)28/h4-11,16H,12-15H2,1-3H3,(H,25,28)
InChIKeyIRKOUTSPSXMOIQ-UHFFFAOYSA-N
XLogP3.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one (CID 57226033) is 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one is CC(C)(C)C(=O)N1CCN(c2ccc(C=C3C(=O)Nc4ccccc43)cc2)CC1.
What is the InChIKey of 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is IRKOUTSPSXMOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-24(2,3)23(29)27-14-12-26(13-15-27)18-10-8-17(9-11-18)16-20-19-6-4-5-7-21(19)25-22(20)28/h4-11,16H,12-15H2,1-3H3,(H,25,28).
What are the key properties of 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one?
3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57226033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).