methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate

C21H16N2O5 — CID 10090924

IUPACmethyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C21H16N2O5/c1-25-21(24)17-8-7-16(28-17)20-14-9-18-19(27-12-26-18)10-15(14)23(22-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyUGOGUHHVLPRDKE-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.86
Rot. Bonds4

About methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate

methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate (PubChem CID 10090924) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate
PubChem CID10090924
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Namemethyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C21H16N2O5/c1-25-21(24)17-8-7-16(28-17)20-14-9-18-19(27-12-26-18)10-15(14)23(22-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyUGOGUHHVLPRDKE-UHFFFAOYSA-N
XLogP3.86
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate (CID 10090924) is methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate is COC(=O)c1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1.
What is the InChIKey of methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate?
The InChIKey is UGOGUHHVLPRDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-25-21(24)17-8-7-16(28-17)20-14-9-18-19(27-12-26-18)10-15(14)23(22-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate?
methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylate is sourced from PubChem (CID 10090924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).