3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C25H24N4O3 — CID 90941067

IUPAC3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
SMILESCc1ccc(/C(=N\c2ccc(CN(C)C)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C25H24N4O3/c1-16-4-8-18(9-5-16)24(26-19-10-6-17(7-11-19)15-28(2)3)23-21-14-20(29(31)32)12-13-22(21)27-25(23)30/h4-14,23H,15H2,1-3H3,(H,27,30)/b26-24+
InChIKeyFPUMGVGLNBYXIL-SHHOIMCASA-N
MW428.49 g/mol
LogP4.82
Rot. Bonds6

About 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 90941067) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
PubChem CID90941067
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
SMILESCc1ccc(/C(=N\c2ccc(CN(C)C)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C25H24N4O3/c1-16-4-8-18(9-5-16)24(26-19-10-6-17(7-11-19)15-28(2)3)23-21-14-20(29(31)32)12-13-22(21)27-25(23)30/h4-14,23H,15H2,1-3H3,(H,27,30)/b26-24+
InChIKeyFPUMGVGLNBYXIL-SHHOIMCASA-N
XLogP4.82
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185
2-(dimethylamino)-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]acetamide
CID 91320224
tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 91055781
3-[N-[4-[2-(dimethylamino)ethylamino]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91606790
tert-butyl N-benzyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 90730896
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57134613
N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067
N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90763758
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 90941067) is 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is Cc1ccc(/C(=N\c2ccc(CN(C)C)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is FPUMGVGLNBYXIL-SHHOIMCASA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-4-8-18(9-5-16)24(26-19-10-6-17(7-11-19)15-28(2)3)23-21-14-20(29(31)32)12-13-22(21)27-25(23)30/h4-14,23H,15H2,1-3H3,(H,27,30)/b26-24+.
What are the key properties of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 428.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90941067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).