methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate

C21H17NO6 — CID 3012085

IUPACmethyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIInChI=1S/C21H17NO6/c1-26-21(25)18(24)10-17(23)16-7-14-8-19-20(28-12-27-19)9-15(14)22(16)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKeyWHLAGEUKIWEEAQ-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.73
Rot. Bonds6

About methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate

methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate (PubChem CID 3012085) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate
PubChem CID3012085
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namemethyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIInChI=1S/C21H17NO6/c1-26-21(25)18(24)10-17(23)16-7-14-8-19-20(28-12-27-19)9-15(14)22(16)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKeyWHLAGEUKIWEEAQ-UHFFFAOYSA-N
XLogP2.73
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate (CID 3012085) is methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3.
What is the InChIKey of methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate?
The InChIKey is WHLAGEUKIWEEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-26-21(25)18(24)10-17(23)16-7-14-8-19-20(28-12-27-19)9-15(14)22(16)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3.
What are the key properties of methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate?
methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate has a molecular weight of 379.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 3012085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).