(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate

C26H23NO5 — CID 10622481

IUPAC(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate
SMILESCOC1=CC(=O)c2c(c(COC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)n2C)C1=O
InChIInChI=1S/C26H23NO5/c1-16-20(24-25(27(16)2)21(28)14-22(31-3)26(24)30)15-32-23(29)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,14H,13,15H2,1-3H3
InChIKeyYMODUSVJCJOSEK-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.20
Rot. Bonds6

About (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate

(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate (PubChem CID 10622481) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate
PubChem CID10622481
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate
SMILESCOC1=CC(=O)c2c(c(COC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)n2C)C1=O
InChIInChI=1S/C26H23NO5/c1-16-20(24-25(27(16)2)21(28)14-22(31-3)26(24)30)15-32-23(29)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,14H,13,15H2,1-3H3
InChIKeyYMODUSVJCJOSEK-UHFFFAOYSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate?
The IUPAC name of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate (CID 10622481) is (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate.
What is the SMILES notation for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate?
The canonical SMILES for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate is COC1=CC(=O)c2c(c(COC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)n2C)C1=O.
What is the InChIKey of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate?
The InChIKey is YMODUSVJCJOSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-16-20(24-25(27(16)2)21(28)14-22(31-3)26(24)30)15-32-23(29)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,14H,13,15H2,1-3H3.
What are the key properties of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate?
(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate has a molecular weight of 429.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 10622481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).