3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole

C23H20N4O3 — CID 135839315

IUPAC3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
SMILESCOCOc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc1OC
InChIInChI=1S/C23H20N4O3/c1-28-13-30-20-10-8-15(12-21(20)29-2)14-7-9-16-19(11-14)26-27-22(16)23-24-17-5-3-4-6-18(17)25-23/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZNCZKLQDXBOAAL-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.76
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole

3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole (PubChem CID 135839315) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
PubChem CID135839315
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
SMILESCOCOc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc1OC
InChIInChI=1S/C23H20N4O3/c1-28-13-30-20-10-8-15(12-21(20)29-2)14-7-9-16-19(11-14)26-27-22(16)23-24-17-5-3-4-6-18(17)25-23/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZNCZKLQDXBOAAL-UHFFFAOYSA-N
XLogP4.76
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole (CID 135839315) is 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole is COCOc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
The InChIKey is ZNCZKLQDXBOAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-28-13-30-20-10-8-15(12-21(20)29-2)14-7-9-16-19(11-14)26-27-22(16)23-24-17-5-3-4-6-18(17)25-23/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole has a molecular weight of 400.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole is sourced from PubChem (CID 135839315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).