(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one

C22H25N3O — CID 113196626

IUPAC(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\N1CCN(c3cccc(C)c3C)CC1)C(=O)N2
InChIInChI=1S/C22H25N3O/c1-15-7-8-20-18(13-15)19(22(26)23-20)14-24-9-11-25(12-10-24)21-6-4-5-16(2)17(21)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,26)/b19-14+
InChIKeyHDSZRHRYKPFRGF-XMHGGMMESA-N
MW347.46 g/mol
LogP3.73
Rot. Bonds2

About (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one

(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one (PubChem CID 113196626) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
PubChem CID113196626
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\N1CCN(c3cccc(C)c3C)CC1)C(=O)N2
InChIInChI=1S/C22H25N3O/c1-15-7-8-20-18(13-15)19(22(26)23-20)14-24-9-11-25(12-10-24)21-6-4-5-16(2)17(21)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,26)/b19-14+
InChIKeyHDSZRHRYKPFRGF-XMHGGMMESA-N
XLogP3.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.73
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)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
CID 113196627
(3E)-5-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]-1H-indol-2-one
CID 113196426
(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one
CID 113196827
(3E)-6-methyl-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113196779
(3E)-5-methyl-3-[(N-methylanilino)methylidene]-1H-indol-2-one
CID 113196655
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
4-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858244
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
(3E)-5-methoxy-3-(morpholin-4-ylmethylidene)-1H-indol-2-one
CID 113196375
4-(2,3-dimethylphenyl)piperazine-2,6-dione
CID 63787849
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one (CID 113196626) is (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\N1CCN(c3cccc(C)c3C)CC1)C(=O)N2.
What is the InChIKey of (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is HDSZRHRYKPFRGF-XMHGGMMESA-N. The full InChI is InChI=1S/C22H25N3O/c1-15-7-8-20-18(13-15)19(22(26)23-20)14-24-9-11-25(12-10-24)21-6-4-5-16(2)17(21)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,26)/b19-14+.
What are the key properties of (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 347.46 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 113196626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).