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

C26H28FN5O — CID 67161862

IUPAC5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2ccccc2F)C(=O)N3)CC1
InChIInChI=1S/C26H28FN5O/c1-3-32-12-10-17(11-13-32)30-18-8-9-22-20(14-18)24(26(33)31-22)23(25-28-15-16(2)29-25)19-6-4-5-7-21(19)27/h4-9,14-15,17,30H,3,10-13H2,1-2H3,(H,28,29)(H,31,33)
InChIKeyIQCIFDSCWKQXJA-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.66
Rot. Bonds5

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

5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 67161862) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
PubChem CID67161862
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2ccccc2F)C(=O)N3)CC1
InChIInChI=1S/C26H28FN5O/c1-3-32-12-10-17(11-13-32)30-18-8-9-22-20(14-18)24(26(33)31-22)23(25-28-15-16(2)29-25)19-6-4-5-7-21(19)27/h4-9,14-15,17,30H,3,10-13H2,1-2H3,(H,28,29)(H,31,33)
InChIKeyIQCIFDSCWKQXJA-UHFFFAOYSA-N
XLogP4.66
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.66
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-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one (CID 67161862) is 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one is CCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2ccccc2F)C(=O)N3)CC1.
What is the InChIKey of 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is IQCIFDSCWKQXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-3-32-12-10-17(11-13-32)30-18-8-9-22-20(14-18)24(26(33)31-22)23(25-28-15-16(2)29-25)19-6-4-5-7-21(19)27/h4-9,14-15,17,30H,3,10-13H2,1-2H3,(H,28,29)(H,31,33).
What are the key properties of 5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one?
5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 445.54 g/mol, XLogP of 4.66, 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-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 67161862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).