1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one

C23H28N3O2+ — CID 4174637

IUPAC1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2/C(=O)N(C[NH+]3CC(C)OC(C)C3)c3ccccc32)cc1C
InChIInChI=1S/C23H27N3O2/c1-15-9-10-19(11-16(15)2)24-22-20-7-5-6-8-21(20)26(23(22)27)14-25-12-17(3)28-18(4)13-25/h5-11,17-18H,12-14H2,1-4H3/p+1/b24-22+
InChIKeyXFGYCGMCYMQGTR-ZNTNEXAZSA-O
MW378.50 g/mol
LogP2.42
Rot. Bonds3

About 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one

1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one (PubChem CID 4174637) has the molecular formula C23H28N3O2+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
PubChem CID4174637
Molecular FormulaC23H28N3O2+
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2/C(=O)N(C[NH+]3CC(C)OC(C)C3)c3ccccc32)cc1C
InChIInChI=1S/C23H27N3O2/c1-15-9-10-19(11-16(15)2)24-22-20-7-5-6-8-21(20)26(23(22)27)14-25-12-17(3)28-18(4)13-25/h5-11,17-18H,12-14H2,1-4H3/p+1/b24-22+
InChIKeyXFGYCGMCYMQGTR-ZNTNEXAZSA-O
XLogP2.42
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
CID 7272314
3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 100816750
2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]isoindole-1,3-dione
CID 6922378
3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one
CID 7479750
3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 3264306
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 17386938
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622
3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one
CID 142957182
1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 17370029
1-(morpholin-4-ium-4-ylmethyl)-3-pyridin-3-yliminoindol-2-one
CID 3491852
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 1077253
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one?
The IUPAC name of 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one (CID 4174637) is 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one.
What is the SMILES notation for 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one?
The canonical SMILES for 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one is Cc1ccc(/N=C2/C(=O)N(C[NH+]3CC(C)OC(C)C3)c3ccccc32)cc1C.
What is the InChIKey of 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one?
The InChIKey is XFGYCGMCYMQGTR-ZNTNEXAZSA-O. The full InChI is InChI=1S/C23H27N3O2/c1-15-9-10-19(11-16(15)2)24-22-20-7-5-6-8-21(20)26(23(22)27)14-25-12-17(3)28-18(4)13-25/h5-11,17-18H,12-14H2,1-4H3/p+1/b24-22+.
What are the key properties of 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one?
1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one has a molecular weight of 378.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one is sourced from PubChem (CID 4174637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).