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

C25H26FN5O — CID 67163022

IUPAC5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C25H26FN5O/c1-2-31-12-8-18(9-13-31)29-19-6-7-21-20(15-19)23(25(32)30-21)22(24-27-10-11-28-24)16-4-3-5-17(26)14-16/h3-7,10-11,14-15,18,29H,2,8-9,12-13H2,1H3,(H,27,28)(H,30,32)
InChIKeyCYPOOUITBHWAKE-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.36
Rot. Bonds5

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

5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 67163022) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one
PubChem CID67163022
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C25H26FN5O/c1-2-31-12-8-18(9-13-31)29-19-6-7-21-20(15-19)23(25(32)30-21)22(24-27-10-11-28-24)16-4-3-5-17(26)14-16/h3-7,10-11,14-15,18,29H,2,8-9,12-13H2,1H3,(H,27,28)(H,30,32)
InChIKeyCYPOOUITBHWAKE-UHFFFAOYSA-N
XLogP4.36
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.36
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 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one (CID 67163022) is 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one is CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1.
What is the InChIKey of 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is CYPOOUITBHWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-2-31-12-8-18(9-13-31)29-19-6-7-21-20(15-19)23(25(32)30-21)22(24-27-10-11-28-24)16-4-3-5-17(26)14-16/h3-7,10-11,14-15,18,29H,2,8-9,12-13H2,1H3,(H,27,28)(H,30,32).
What are the key properties of 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 431.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 67163022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).