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

C19H16FNO5 — CID 10832157

IUPAC(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)c(C)n2C)C1=O
InChIInChI=1S/C19H16FNO5/c1-10-13(9-26-19(24)11-4-6-12(20)7-5-11)16-17(21(10)2)14(22)8-15(25-3)18(16)23/h4-8H,9H2,1-3H3
InChIKeyDDGLSHDTSHVXKM-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.74
Rot. Bonds4

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

(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate (PubChem CID 10832157) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
PubChem CID10832157
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)c(C)n2C)C1=O
InChIInChI=1S/C19H16FNO5/c1-10-13(9-26-19(24)11-4-6-12(20)7-5-11)16-17(21(10)2)14(22)8-15(25-3)18(16)23/h4-8H,9H2,1-3H3
InChIKeyDDGLSHDTSHVXKM-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.74
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 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl acetate
CID 44350048
(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 benzoate
CID 10735809
3-Acetoxymethyl-1-methyl-5-methoxyindole-4,7-dione
CID 404937
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172
4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700850
(5-Methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 2-fluorobenzoate
CID 9997534

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
The IUPAC name of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate (CID 10832157) is (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate is COC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)c(C)n2C)C1=O.
What is the InChIKey of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
The InChIKey is DDGLSHDTSHVXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-10-13(9-26-19(24)11-4-6-12(20)7-5-11)16-17(21(10)2)14(22)8-15(25-3)18(16)23/h4-8H,9H2,1-3H3.
What are the key properties of (5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
(5-methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate has a molecular weight of 357.34 g/mol, XLogP of 2.74, 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 4-fluorobenzoate is sourced from PubChem (CID 10832157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).