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

C19H17NO5 — CID 10735809

IUPAC(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C)n2C)C1=O
InChIInChI=1S/C19H17NO5/c1-11-13(10-25-19(23)12-7-5-4-6-8-12)16-17(20(11)2)14(21)9-15(24-3)18(16)22/h4-9H,10H2,1-3H3
InChIKeyLWEQBSGUXGXPPZ-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.60
Rot. Bonds4

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

(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate (PubChem CID 10735809) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate.

Molecular Properties

Compound Name(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
PubChem CID10735809
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C)n2C)C1=O
InChIInChI=1S/C19H17NO5/c1-11-13(10-25-19(23)12-7-5-4-6-8-12)16-17(20(11)2)14(21)9-15(24-3)18(16)22/h4-9H,10H2,1-3H3
InChIKeyLWEQBSGUXGXPPZ-UHFFFAOYSA-N
XLogP2.60
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.60
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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Related Compounds

5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione
CID 4469805
ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 2100429
Dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
CID 3443305
8-ethoxy-1,3-dimethyl-2-(2-oxo-2-phenylethyl)cyclohepta[c]pyrrol-4(2H)-one
CID 907804
4-(4-Ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
CID 908952
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl acetate
CID 44350048
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
CID 44350062
(5-Methoxy-1-methyl-4,7-dioxo-2-propan-2-ylindol-3-yl)methyl carbamate
CID 10518718
(2-Cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10546783
3-[(4-Fluorophenoxy)methyl]-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione
CID 10616319
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
3-Acetoxymethyl-1-methyl-5-methoxyindole-4,7-dione
CID 404937

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate?
The IUPAC name of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate (CID 10735809) is (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate.
What is the SMILES notation for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate?
The canonical SMILES for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate is COC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C)n2C)C1=O.
What is the InChIKey of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate?
The InChIKey is LWEQBSGUXGXPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11-13(10-25-19(23)12-7-5-4-6-8-12)16-17(20(11)2)14(21)9-15(24-3)18(16)22/h4-9H,10H2,1-3H3.
What are the key properties of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate?
(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.60, 4 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 benzoate is sourced from PubChem (CID 10735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).