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

C20H16N2O3 — CID 59679642

IUPAC1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole
SMILESCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C20H16N2O3/c1-13-7-8-17(25-13)20-15-9-18-19(24-12-23-18)10-16(15)22(21-20)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyDKNMCAGWFADWDR-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.38
Rot. Bonds3

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

1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole (PubChem CID 59679642) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

Compound Name1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole
PubChem CID59679642
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole
SMILESCc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C20H16N2O3/c1-13-7-8-17(25-13)20-15-9-18-19(24-12-23-18)10-16(15)22(21-20)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyDKNMCAGWFADWDR-UHFFFAOYSA-N
XLogP4.38
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole?
The IUPAC name of 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole (CID 59679642) is 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole.
What is the SMILES notation for 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole?
The canonical SMILES for 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole is Cc1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1.
What is the InChIKey of 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole?
The InChIKey is DKNMCAGWFADWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-13-7-8-17(25-13)20-15-9-18-19(24-12-23-18)10-16(15)22(21-20)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole?
1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 332.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methylfuran-2-yl)-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 59679642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).