6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole

C21H14N4O2 — CID 135804618

IUPAC6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole
SMILESc1ccc2c(-c3nc4ccc(-c5ccc6c(c5)OCO6)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C21H14N4O2/c1-2-4-15-14(3-1)20(25-24-15)21-22-16-7-5-12(9-17(16)23-21)13-6-8-18-19(10-13)27-11-26-18/h1-10H,11H2,(H,22,23)(H,24,25)
InChIKeyWBEVVUFKQXWUKW-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.50
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole

6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole (PubChem CID 135804618) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole
PubChem CID135804618
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole
SMILESc1ccc2c(-c3nc4ccc(-c5ccc6c(c5)OCO6)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C21H14N4O2/c1-2-4-15-14(3-1)20(25-24-15)21-22-16-7-5-12(9-17(16)23-21)13-6-8-18-19(10-13)27-11-26-18/h1-10H,11H2,(H,22,23)(H,24,25)
InChIKeyWBEVVUFKQXWUKW-UHFFFAOYSA-N
XLogP4.50
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole (CID 135804618) is 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole is c1ccc2c(-c3nc4ccc(-c5ccc6c(c5)OCO6)cc4[nH]3)n[nH]c2c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole?
The InChIKey is WBEVVUFKQXWUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-2-4-15-14(3-1)20(25-24-15)21-22-16-7-5-12(9-17(16)23-21)13-6-8-18-19(10-13)27-11-26-18/h1-10H,11H2,(H,22,23)(H,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole?
6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole has a molecular weight of 354.37 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole is sourced from PubChem (CID 135804618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).