[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate

C23H18N2O6 — CID 91235927

IUPAC[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(OC(=O)c3ccc[nH]c3=O)cc1)C(=O)N2
InChIInChI=1S/C23H18N2O6/c1-29-19-11-16-17(22(27)25-18(16)12-20(19)30-2)10-13-5-7-14(8-6-13)31-23(28)15-4-3-9-24-21(15)26/h3-12H,1-2H3,(H,24,26)(H,25,27)
InChIKeyAXNSSJCAAGVPLY-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.10
Rot. Bonds5

About [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate

[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 91235927) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID91235927
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(OC(=O)c3ccc[nH]c3=O)cc1)C(=O)N2
InChIInChI=1S/C23H18N2O6/c1-29-19-11-16-17(22(27)25-18(16)12-20(19)30-2)10-13-5-7-14(8-6-13)31-23(28)15-4-3-9-24-21(15)26/h3-12H,1-2H3,(H,24,26)(H,25,27)
InChIKeyAXNSSJCAAGVPLY-UHFFFAOYSA-N
XLogP3.10
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 72628437
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920
(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 143079171
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
CID 19589061
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(3Z)-3-[(4-dimethoxyphosphorylphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 23398029
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285

Frequently Asked Questions

What is the IUPAC name of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate (CID 91235927) is [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate is COc1cc2c(cc1OC)C(=Cc1ccc(OC(=O)c3ccc[nH]c3=O)cc1)C(=O)N2.
What is the InChIKey of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is AXNSSJCAAGVPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-29-19-11-16-17(22(27)25-18(16)12-20(19)30-2)10-13-5-7-14(8-6-13)31-23(28)15-4-3-9-24-21(15)26/h3-12H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate?
[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91235927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).