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

C25H27N5O — CID 67161103

IUPAC5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C25H27N5O/c1-2-30-14-10-18(11-15-30)28-19-8-9-21-20(16-19)23(25(31)29-21)22(24-26-12-13-27-24)17-6-4-3-5-7-17/h3-9,12-13,16,18,28H,2,10-11,14-15H2,1H3,(H,26,27)(H,29,31)
InChIKeyPAUHYDQXWBOZBD-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.22
Rot. Bonds5

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

5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one (PubChem CID 67161103) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one
PubChem CID67161103
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1
InChIInChI=1S/C25H27N5O/c1-2-30-14-10-18(11-15-30)28-19-8-9-21-20(16-19)23(25(31)29-21)22(24-26-12-13-27-24)17-6-4-3-5-7-17/h3-9,12-13,16,18,28H,2,10-11,14-15H2,1H3,(H,26,27)(H,29,31)
InChIKeyPAUHYDQXWBOZBD-UHFFFAOYSA-N
XLogP4.22
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.22
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-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one (CID 67161103) is 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one is CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1.
What is the InChIKey of 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one?
The InChIKey is PAUHYDQXWBOZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-30-14-10-18(11-15-30)28-19-8-9-21-20(16-19)23(25(31)29-21)22(24-26-12-13-27-24)17-6-4-3-5-7-17/h3-9,12-13,16,18,28H,2,10-11,14-15H2,1H3,(H,26,27)(H,29,31).
What are the key properties of 5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one?
5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one has a molecular weight of 413.53 g/mol, XLogP of 4.22, 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-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 67161103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).