(3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one

C25H25ClFN5O — CID 10253958

IUPAC(3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)/C(=C(\c2ccc(F)c(Cl)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C25H25ClFN5O/c1-2-32-11-7-16(8-12-32)30-17-4-6-21-18(14-17)23(25(33)31-21)22(24-28-9-10-29-24)15-3-5-20(27)19(26)13-15/h3-6,9-10,13-14,16,30H,2,7-8,11-12H2,1H3,(H,28,29)(H,31,33)/b23-22-
InChIKeyBYTGWYLZVOBZOI-FCQUAONHSA-N
MW465.96 g/mol
LogP5.01
Rot. Bonds5

About (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one

(3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (PubChem CID 10253958) has the molecular formula C25H25ClFN5O and a molecular weight of 465.96 g/mol. Its IUPAC name is (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
PubChem CID10253958
Molecular FormulaC25H25ClFN5O
Molecular Weight465.96 g/mol
Exact Mass465.17
IUPAC Name(3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)/C(=C(\c2ccc(F)c(Cl)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C25H25ClFN5O/c1-2-32-11-7-16(8-12-32)30-17-4-6-21-18(14-17)23(25(33)31-21)22(24-28-9-10-29-24)15-3-5-20(27)19(26)13-15/h3-6,9-10,13-14,16,30H,2,7-8,11-12H2,1H3,(H,28,29)(H,31,33)/b23-22-
InChIKeyBYTGWYLZVOBZOI-FCQUAONHSA-N
XLogP5.01
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (CID 10253958) is (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is CCN1CCC(Nc2ccc3c(c2)/C(=C(\c2ccc(F)c(Cl)c2)c2ncc[nH]2)C(=O)N3)CC1.
What is the InChIKey of (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The InChIKey is BYTGWYLZVOBZOI-FCQUAONHSA-N. The full InChI is InChI=1S/C25H25ClFN5O/c1-2-32-11-7-16(8-12-32)30-17-4-6-21-18(14-17)23(25(33)31-21)22(24-28-9-10-29-24)15-3-5-20(27)19(26)13-15/h3-6,9-10,13-14,16,30H,2,7-8,11-12H2,1H3,(H,28,29)(H,31,33)/b23-22-.
What are the key properties of (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
(3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one has a molecular weight of 465.96 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-chloro-4-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is sourced from PubChem (CID 10253958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).