1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole

C21H18N2O4 — CID 10384020

IUPAC1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole
SMILESCOCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C21H18N2O4/c1-24-12-15-7-8-18(27-15)21-16-9-19-20(26-13-25-19)10-17(16)23(22-21)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyWVKNFUWQPIKZDA-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.22
Rot. Bonds5

About 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole

1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole (PubChem CID 10384020) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

Compound Name1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole
PubChem CID10384020
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole
SMILESCOCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C21H18N2O4/c1-24-12-15-7-8-18(27-15)21-16-9-19-20(26-13-25-19)10-17(16)23(22-21)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyWVKNFUWQPIKZDA-UHFFFAOYSA-N
XLogP4.22
TPSA58.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole?
The IUPAC name of 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole (CID 10384020) is 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole.
What is the SMILES notation for 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole?
The canonical SMILES for 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole is COCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1.
What is the InChIKey of 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole?
The InChIKey is WVKNFUWQPIKZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-24-12-15-7-8-18(27-15)21-16-9-19-20(26-13-25-19)10-17(16)23(22-21)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole?
1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 362.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-(methoxymethyl)furan-2-yl]-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 10384020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).