3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C21H23N3O — CID 91543672

IUPAC3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCC1CCN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2)CC1
InChIInChI=1S/C21H23N3O/c1-15-10-12-24(13-11-15)17-8-6-16(7-9-17)22-14-19-18-4-2-3-5-20(18)23-21(19)25/h2-9,14-15,19H,10-13H2,1H3,(H,23,25)/b22-14+
InChIKeyVHRNTPPXDXVJPN-HYARGMPZSA-N
MW333.44 g/mol
LogP4.36
Rot. Bonds3

About 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91543672) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91543672
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCC1CCN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2)CC1
InChIInChI=1S/C21H23N3O/c1-15-10-12-24(13-11-15)17-8-6-16(7-9-17)22-14-19-18-4-2-3-5-20(18)23-21(19)25/h2-9,14-15,19H,10-13H2,1H3,(H,23,25)/b22-14+
InChIKeyVHRNTPPXDXVJPN-HYARGMPZSA-N
XLogP4.36
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91543672) is 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is CC1CCN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is VHRNTPPXDXVJPN-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-10-12-24(13-11-15)17-8-6-16(7-9-17)22-14-19-18-4-2-3-5-20(18)23-21(19)25/h2-9,14-15,19H,10-13H2,1H3,(H,23,25)/b22-14+.
What are the key properties of 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 333.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91543672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).