(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one

C14H17N3O — CID 113195888

IUPAC(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
SMILESCN1CCN(/C=C2/C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)10-12-11-4-2-3-5-13(11)15-14(12)18/h2-5,10H,6-9H2,1H3,(H,15,18)/b12-10+
InChIKeyOYVHWVWWNJWGGK-ZRDIBKRKSA-N
MW243.31 g/mol
LogP1.23
Rot. Bonds1

About (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one

(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one (PubChem CID 113195888) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
PubChem CID113195888
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
SMILESCN1CCN(/C=C2/C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)10-12-11-4-2-3-5-13(11)15-14(12)18/h2-5,10H,6-9H2,1H3,(H,15,18)/b12-10+
InChIKeyOYVHWVWWNJWGGK-ZRDIBKRKSA-N
XLogP1.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-methyl-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113196779
5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 75137192
(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 91820818
5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 944228
(3Z)-1-methyl-3-[(4-methylpiperazin-1-yl)methylidene]indol-2-one
CID 113217895
2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
CID 152737640
(3E)-3-(3-methylbutylidene)-1H-indol-2-one
CID 6989941
(3Z)-3-(1H-pyrrol-3-ylmethylidene)-1H-indol-2-one
CID 171989370
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 143304674
3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one
CID 91162252

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one (CID 113195888) is (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one is CN1CCN(/C=C2/C(=O)Nc3ccccc32)CC1.
What is the InChIKey of (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one?
The InChIKey is OYVHWVWWNJWGGK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)10-12-11-4-2-3-5-13(11)15-14(12)18/h2-5,10H,6-9H2,1H3,(H,15,18)/b12-10+.
What are the key properties of (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 113195888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).