5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

C22H24N4O2 — CID 91250525

IUPAC5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
SMILESCC(=O)c1ccc2c(c1)C(C(=NN1CCN(C)CC1)c1ccccc1)C(=O)N2
InChIInChI=1S/C22H24N4O2/c1-15(27)17-8-9-19-18(14-17)20(22(28)23-19)21(16-6-4-3-5-7-16)24-26-12-10-25(2)11-13-26/h3-9,14,20H,10-13H2,1-2H3,(H,23,28)
InChIKeyVVBBPFQGWATOFZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.58
Rot. Bonds4

About 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 91250525) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID91250525
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
SMILESCC(=O)c1ccc2c(c1)C(C(=NN1CCN(C)CC1)c1ccccc1)C(=O)N2
InChIInChI=1S/C22H24N4O2/c1-15(27)17-8-9-19-18(14-17)20(22(28)23-19)21(16-6-4-3-5-7-16)24-26-12-10-25(2)11-13-26/h3-9,14,20H,10-13H2,1-2H3,(H,23,28)
InChIKeyVVBBPFQGWATOFZ-UHFFFAOYSA-N
XLogP2.58
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
5-acetyl-3-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91303910
6-amino-3-[N-(1-methylpiperidin-4-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 123427028
N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
CID 91458473
N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123891987
3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 57206579
3-(C,N-diphenylcarbonimidoyl)-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
CID 57063988
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 90871892
N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 91551034
[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
CID 56996639
4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91002498
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 90933134

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (CID 91250525) is 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is CC(=O)c1ccc2c(c1)C(C(=NN1CCN(C)CC1)c1ccccc1)C(=O)N2.
What is the InChIKey of 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is VVBBPFQGWATOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(27)17-8-9-19-18(14-17)20(22(28)23-19)21(16-6-4-3-5-7-16)24-26-12-10-25(2)11-13-26/h3-9,14,20H,10-13H2,1-2H3,(H,23,28).
What are the key properties of 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91250525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).