5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

C26H25N3O2 — CID 91152246

IUPAC5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
SMILESCC(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C26H25N3O2/c1-17(30)20-11-14-23-22(15-20)24(26(31)28-23)25(19-7-5-4-6-8-19)27-21-12-9-18(10-13-21)16-29(2)3/h4-15,24H,16H2,1-3H3,(H,28,31)/b27-25+
InChIKeyKFJYDRISWGGLFL-IMVLJIQESA-N
MW411.51 g/mol
LogP4.81
Rot. Bonds6

About 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 91152246) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID91152246
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
SMILESCC(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C26H25N3O2/c1-17(30)20-11-14-23-22(15-20)24(26(31)28-23)25(19-7-5-4-6-8-19)27-21-12-9-18(10-13-21)16-29(2)3/h4-15,24H,16H2,1-3H3,(H,28,31)/b27-25+
InChIKeyKFJYDRISWGGLFL-IMVLJIQESA-N
XLogP4.81
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
CID 56996639
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
5-acetyl-3-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91303910
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(3-methylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 90788576
3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 57206579
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 90941067
5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91250525
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 90871892
5-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-4-methylpent-2-ynamide
CID 123313143
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (CID 91152246) is 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is CC(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is KFJYDRISWGGLFL-IMVLJIQESA-N. The full InChI is InChI=1S/C26H25N3O2/c1-17(30)20-11-14-23-22(15-20)24(26(31)28-23)25(19-7-5-4-6-8-19)27-21-12-9-18(10-13-21)16-29(2)3/h4-15,24H,16H2,1-3H3,(H,28,31)/b27-25+.
What are the key properties of 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 411.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91152246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).