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

C21H24N4O — CID 90798818

IUPAC3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCN(C)C1CCN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2)C1
InChIInChI=1S/C21H24N4O/c1-24(2)17-11-12-25(14-17)16-9-7-15(8-10-16)22-13-19-18-5-3-4-6-20(18)23-21(19)26/h3-10,13,17,19H,11-12,14H2,1-2H3,(H,23,26)/b22-13+
InChIKeyJYZKFZRSHFQGBM-LPYMAVHISA-N
MW348.45 g/mol
LogP3.27
Rot. Bonds4

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

3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90798818) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90798818
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCN(C)C1CCN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2)C1
InChIInChI=1S/C21H24N4O/c1-24(2)17-11-12-25(14-17)16-9-7-15(8-10-16)22-13-19-18-5-3-4-6-20(18)23-21(19)26/h3-10,13,17,19H,11-12,14H2,1-2H3,(H,23,26)/b22-13+
InChIKeyJYZKFZRSHFQGBM-LPYMAVHISA-N
XLogP3.27
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90798818) is 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one is CN(C)C1CCN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2)C1.
What is the InChIKey of 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is JYZKFZRSHFQGBM-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N4O/c1-24(2)17-11-12-25(14-17)16-9-7-15(8-10-16)22-13-19-18-5-3-4-6-20(18)23-21(19)26/h3-10,13,17,19H,11-12,14H2,1-2H3,(H,23,26)/b22-13+.
What are the key properties of 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 348.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90798818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).