5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one

C28H23N3O3 — CID 91399416

IUPAC5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
SMILESCOc1cc2c(cc1OC)C(/C(=N/c1ccc(-c3ccccn3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C28H23N3O3/c1-33-24-16-21-23(17-25(24)34-2)31-28(32)26(21)27(19-8-4-3-5-9-19)30-20-13-11-18(12-14-20)22-10-6-7-15-29-22/h3-17,26H,1-2H3,(H,31,32)/b30-27+
InChIKeyCFKBHIPHFRMIAS-KDJFERLWSA-N
MW449.51 g/mol
LogP5.62
Rot. Bonds6

About 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one

5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 91399416) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID91399416
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
SMILESCOc1cc2c(cc1OC)C(/C(=N/c1ccc(-c3ccccn3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C28H23N3O3/c1-33-24-16-21-23(17-25(24)34-2)31-28(32)26(21)27(19-8-4-3-5-9-19)30-20-13-11-18(12-14-20)22-10-6-7-15-29-22/h3-17,26H,1-2H3,(H,31,32)/b30-27+
InChIKeyCFKBHIPHFRMIAS-KDJFERLWSA-N
XLogP5.62
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one (CID 91399416) is 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one is COc1cc2c(cc1OC)C(/C(=N/c1ccc(-c3ccccn3)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is CFKBHIPHFRMIAS-KDJFERLWSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-33-24-16-21-23(17-25(24)34-2)31-28(32)26(21)27(19-8-4-3-5-9-19)30-20-13-11-18(12-14-20)22-10-6-7-15-29-22/h3-17,26H,1-2H3,(H,31,32)/b30-27+.
What are the key properties of 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one?
5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 449.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91399416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).