ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C25H22N2O3 — CID 91444861

IUPACethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-3-30-25(29)18-11-14-20-21(15-18)27-24(28)22(20)23(17-7-5-4-6-8-17)26-19-12-9-16(2)10-13-19/h4-15,22H,3H2,1-2H3,(H,27,28)/b26-23+
InChIKeyFDDRNAVTFWEPJL-WNAAXNPUSA-N
MW398.46 g/mol
LogP5.03
Rot. Bonds5

About ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91444861) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91444861
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-3-30-25(29)18-11-14-20-21(15-18)27-24(28)22(20)23(17-7-5-4-6-8-17)26-19-12-9-16(2)10-13-19/h4-15,22H,3H2,1-2H3,(H,27,28)/b26-23+
InChIKeyFDDRNAVTFWEPJL-WNAAXNPUSA-N
XLogP5.03
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.03
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

ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91536110
ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307
ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91064641
ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91146602
ethyl 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91058091
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90941891
ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90817725
ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90922937
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 4-[[(6-amino-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91410276

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91444861) is ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is FDDRNAVTFWEPJL-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-3-30-25(29)18-11-14-20-21(15-18)27-24(28)22(20)23(17-7-5-4-6-8-17)26-19-12-9-16(2)10-13-19/h4-15,22H,3H2,1-2H3,(H,27,28)/b26-23+.
What are the key properties of ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91444861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).