ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C28H22N4O5 — CID 91536110

IUPACethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C=C2NC(=O)NC2=O)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O5/c1-2-37-27(35)18-10-13-20-21(15-18)30-26(34)23(20)24(17-6-4-3-5-7-17)29-19-11-8-16(9-12-19)14-22-25(33)32-28(36)31-22/h3-15,23H,2H2,1H3,(H,30,34)(H2,31,32,33,36)/b22-14?,29-24+
InChIKeyCVHCBYFRNAIKKK-VHFKZQDCSA-N
MW494.51 g/mol
LogP3.90
Rot. Bonds6

About ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91536110) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91536110
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Nameethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C=C2NC(=O)NC2=O)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O5/c1-2-37-27(35)18-10-13-20-21(15-18)30-26(34)23(20)24(17-6-4-3-5-7-17)29-19-11-8-16(9-12-19)14-22-25(33)32-28(36)31-22/h3-15,23H,2H2,1H3,(H,30,34)(H2,31,32,33,36)/b22-14?,29-24+
InChIKeyCVHCBYFRNAIKKK-VHFKZQDCSA-N
XLogP3.90
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91444861
ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91064641
ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307
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-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91536110) is ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C=C2NC(=O)NC2=O)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is CVHCBYFRNAIKKK-VHFKZQDCSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-2-37-27(35)18-10-13-20-21(15-18)30-26(34)23(20)24(17-6-4-3-5-7-17)29-19-11-8-16(9-12-19)14-22-25(33)32-28(36)31-22/h3-15,23H,2H2,1H3,(H,30,34)(H2,31,32,33,36)/b22-14?,29-24+.
What are the key properties of ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 494.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91536110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).