1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one

C24H22ClN3O — CID 17370029

IUPAC1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2\C(=O)N(CN(C)Cc3ccccc3)c3ccccc32)cc1Cl
InChIInChI=1S/C24H22ClN3O/c1-17-12-13-19(14-21(17)25)26-23-20-10-6-7-11-22(20)28(24(23)29)16-27(2)15-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3/b26-23-
InChIKeyDIAHWPBIJPEGGC-RWEWTDSWSA-N
MW403.91 g/mol
LogP5.21
Rot. Bonds5

About 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one

1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one (PubChem CID 17370029) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
PubChem CID17370029
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2\C(=O)N(CN(C)Cc3ccccc3)c3ccccc32)cc1Cl
InChIInChI=1S/C24H22ClN3O/c1-17-12-13-19(14-21(17)25)26-23-20-10-6-7-11-22(20)28(24(23)29)16-27(2)15-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3/b26-23-
InChIKeyDIAHWPBIJPEGGC-RWEWTDSWSA-N
XLogP5.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
The IUPAC name of 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one (CID 17370029) is 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one.
What is the SMILES notation for 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
The canonical SMILES for 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one is Cc1ccc(/N=C2\C(=O)N(CN(C)Cc3ccccc3)c3ccccc32)cc1Cl.
What is the InChIKey of 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
The InChIKey is DIAHWPBIJPEGGC-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-17-12-13-19(14-21(17)25)26-23-20-10-6-7-11-22(20)28(24(23)29)16-27(2)15-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3/b26-23-.
What are the key properties of 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one has a molecular weight of 403.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one is sourced from PubChem (CID 17370029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).