4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid

C26H24N2O5 — CID 91002498

IUPAC4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
SMILESCCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C26H24N2O5/c1-3-32-21-14-19-20(15-22(21)33-4-2)28-25(29)23(19)24(16-8-6-5-7-9-16)27-18-12-10-17(11-13-18)26(30)31/h5-15,23H,3-4H2,1-2H3,(H,28,29)(H,30,31)/b27-24+
InChIKeyFSGMYDGRUYBEDP-SOYKGTTHSA-N
MW444.49 g/mol
LogP5.04
Rot. Bonds8

About 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid

4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid (PubChem CID 91002498) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
PubChem CID91002498
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
SMILESCCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C26H24N2O5/c1-3-32-21-14-19-20(15-22(21)33-4-2)28-25(29)23(19)24(16-8-6-5-7-9-16)27-18-12-10-17(11-13-18)26(30)31/h5-15,23H,3-4H2,1-2H3,(H,28,29)(H,30,31)/b27-24+
InChIKeyFSGMYDGRUYBEDP-SOYKGTTHSA-N
XLogP5.04
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91117503
3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 91239726
ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91146602
3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91464284
5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 91603378
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
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
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
methyl 4-[[(6-amino-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91410276
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid (CID 91002498) is 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid is CCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?
The InChIKey is FSGMYDGRUYBEDP-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-32-21-14-19-20(15-22(21)33-4-2)28-25(29)23(19)24(16-8-6-5-7-9-16)27-18-12-10-17(11-13-18)26(30)31/h5-15,23H,3-4H2,1-2H3,(H,28,29)(H,30,31)/b27-24+.
What are the key properties of 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?
4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid is sourced from PubChem (CID 91002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).