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

C20H20ClN3O — CID 113196627

IUPAC(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\N1CCN(c3cccc(Cl)c3)CC1)C(=O)N2
InChIInChI=1S/C20H20ClN3O/c1-14-5-6-19-17(11-14)18(20(25)22-19)13-23-7-9-24(10-8-23)16-4-2-3-15(21)12-16/h2-6,11-13H,7-10H2,1H3,(H,22,25)/b18-13+
InChIKeyAYHHZZXEQVJNLI-QGOAFFKASA-N
MW353.85 g/mol
LogP3.76
Rot. Bonds2

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

(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one (PubChem CID 113196627) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
PubChem CID113196627
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\N1CCN(c3cccc(Cl)c3)CC1)C(=O)N2
InChIInChI=1S/C20H20ClN3O/c1-14-5-6-19-17(11-14)18(20(25)22-19)13-23-7-9-24(10-8-23)16-4-2-3-15(21)12-16/h2-6,11-13H,7-10H2,1H3,(H,22,25)/b18-13+
InChIKeyAYHHZZXEQVJNLI-QGOAFFKASA-N
XLogP3.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.76
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]-6-methyl-1H-indol-2-one
CID 113196827
(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
CID 113196626
(3E)-6-methyl-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113196779
5-chloro-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 3301155
(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113195888
(3E)-5-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]-1H-indol-2-one
CID 113196426
(3E)-5-methyl-3-[(N-methylanilino)methylidene]-1H-indol-2-one
CID 113196655
(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one
CID 113196253
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 135531721
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one (CID 113196627) is (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\N1CCN(c3cccc(Cl)c3)CC1)C(=O)N2.
What is the InChIKey of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is AYHHZZXEQVJNLI-QGOAFFKASA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-5-6-19-17(11-14)18(20(25)22-19)13-23-7-9-24(10-8-23)16-4-2-3-15(21)12-16/h2-6,11-13H,7-10H2,1H3,(H,22,25)/b18-13+.
What are the key properties of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one?
(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 353.85 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 113196627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).