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

C18H14FNO5 — CID 10450110

IUPAC(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)cn2C)C1=O
InChIInChI=1S/C18H14FNO5/c1-20-8-11(9-25-18(23)10-3-5-12(19)6-4-10)15-16(20)13(21)7-14(24-2)17(15)22/h3-8H,9H2,1-2H3
InChIKeyBTJPTZLZCBSTGK-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.43
Rot. Bonds4

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

(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate (PubChem CID 10450110) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
PubChem CID10450110
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)cn2C)C1=O
InChIInChI=1S/C18H14FNO5/c1-20-8-11(9-25-18(23)10-3-5-12(19)6-4-10)15-16(20)13(21)7-14(24-2)17(15)22/h3-8H,9H2,1-2H3
InChIKeyBTJPTZLZCBSTGK-UHFFFAOYSA-N
XLogP2.43
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.43
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-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
The IUPAC name of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate (CID 10450110) is (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate is COC1=CC(=O)c2c(c(COC(=O)c3ccc(F)cc3)cn2C)C1=O.
What is the InChIKey of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
The InChIKey is BTJPTZLZCBSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5/c1-20-8-11(9-25-18(23)10-3-5-12(19)6-4-10)15-16(20)13(21)7-14(24-2)17(15)22/h3-8H,9H2,1-2H3.
What are the key properties of (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate?
(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate has a molecular weight of 343.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 10450110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).