(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one

C20H20ClN3O — CID 113196827

IUPAC(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)NC(=O)/C2=C/N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O/c1-14-5-6-17-18(20(25)22-19(17)11-14)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+
InChIKeyUBUSNNLWDOAJDZ-QGOAFFKASA-N
MW353.85 g/mol
LogP3.76
Rot. Bonds2

About (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one

(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one (PubChem CID 113196827) 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]-6-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one
PubChem CID113196827
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)NC(=O)/C2=C/N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O/c1-14-5-6-17-18(20(25)22-19(17)11-14)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+
InChIKeyUBUSNNLWDOAJDZ-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]-5-methyl-1H-indol-2-one
CID 113196627
(3E)-6-methyl-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113196779
(3E)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
CID 113196626
(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
CID 2369260
(3Z)-6-chloro-3-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 6511886
1-(3-chlorophenyl)azonane
CID 145391535
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
CID 79889359
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
6-pyrrolidin-1-yl-1H-indole-2,3-dione
CID 39871032
5-chloro-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 3301155
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 6953107
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 43001987

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one (CID 113196827) is (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one is Cc1ccc2c(c1)NC(=O)/C2=C/N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-methyl-1H-indol-2-one?
The InChIKey is UBUSNNLWDOAJDZ-QGOAFFKASA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-5-6-17-18(20(25)22-19(17)11-14)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]-6-methyl-1H-indol-2-one?
(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-6-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]-6-methyl-1H-indol-2-one is sourced from PubChem (CID 113196827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).