3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one

C15H13N3O — CID 90740050

IUPAC3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one
SMILESNc1ccc(/N=C/C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C15H13N3O/c16-10-5-7-11(8-6-10)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,13H,16H2,(H,18,19)/b17-9+
InChIKeyCOTUZXDCJJFQNK-RQZCQDPDSA-N
MW251.29 g/mol
LogP2.71
Rot. Bonds2

About 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one

3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90740050) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90740050
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one
SMILESNc1ccc(/N=C/C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C15H13N3O/c16-10-5-7-11(8-6-10)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,13H,16H2,(H,18,19)/b17-9+
InChIKeyCOTUZXDCJJFQNK-RQZCQDPDSA-N
XLogP2.71
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-oxo-1,3-dihydroindol-3-yl)methylideneamino]phenyl]acetic acid
CID 91139489
2-oxo-3-[[4-(sulfinatoamino)phenyl]iminomethyl]-1,3-dihydroindole
CID 91120998
3-[(4-morpholin-4-ylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90901453
3-[(4-chloro-3-methylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90992179
3-[(3-hydroxy-4-methylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90708413
3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91543672
3-[[4-[3-(dimethylamino)propylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90910152
3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90798818
3-[[4-[1-(diethylamino)propan-2-ylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91325477
3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91430072
3-(4-aminophenyl)-1,3-dihydroindol-2-one
CID 118364316
3-(prop-2-enyliminomethyl)-1,3-dihydroindol-2-one
CID 7059841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one (CID 90740050) is 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one is Nc1ccc(/N=C/C2C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is COTUZXDCJJFQNK-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13N3O/c16-10-5-7-11(8-6-10)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,13H,16H2,(H,18,19)/b17-9+.
What are the key properties of 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one?
3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90740050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).