ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate

C26H24N2O5 — CID 91146602

IUPACethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C26H24N2O5/c1-4-33-26(30)17-10-12-18(13-11-17)27-24(16-8-6-5-7-9-16)23-19-14-21(31-2)22(32-3)15-20(19)28-25(23)29/h5-15,23H,4H2,1-3H3,(H,28,29)/b27-24+
InChIKeyVWDGHVKRVRTLIO-SOYKGTTHSA-N
MW444.49 g/mol
LogP4.74
Rot. Bonds7

About ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate

ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate (PubChem CID 91146602) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
PubChem CID91146602
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C26H24N2O5/c1-4-33-26(30)17-10-12-18(13-11-17)27-24(16-8-6-5-7-9-16)23-19-14-21(31-2)22(32-3)15-20(19)28-25(23)29/h5-15,23H,4H2,1-3H3,(H,28,29)/b27-24+
InChIKeyVWDGHVKRVRTLIO-SOYKGTTHSA-N
XLogP4.74
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91141738
ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91444861
4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91002498
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 91399416
3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91117503
methyl 4-[[(6-amino-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91410276
3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 91239726
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
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91064641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate (CID 91146602) is ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate?
The InChIKey is VWDGHVKRVRTLIO-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-4-33-26(30)17-10-12-18(13-11-17)27-24(16-8-6-5-7-9-16)23-19-14-21(31-2)22(32-3)15-20(19)28-25(23)29/h5-15,23H,4H2,1-3H3,(H,28,29)/b27-24+.
What are the key properties of ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate?
ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate has a molecular weight of 444.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate is sourced from PubChem (CID 91146602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).