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

C23H20N4O3 — CID 22486255

IUPAC1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole
SMILESCOCOc1ccc(-c2ccc3cnn(-c4nc5ccccc5[nH]4)c3c2)cc1OC
InChIInChI=1S/C23H20N4O3/c1-28-14-30-21-10-9-16(12-22(21)29-2)15-7-8-17-13-24-27(20(17)11-15)23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyGMQLRTTYDGODFV-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.56
Rot. Bonds6

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

1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole (PubChem CID 22486255) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole
PubChem CID22486255
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole
SMILESCOCOc1ccc(-c2ccc3cnn(-c4nc5ccccc5[nH]4)c3c2)cc1OC
InChIInChI=1S/C23H20N4O3/c1-28-14-30-21-10-9-16(12-22(21)29-2)15-7-8-17-13-24-27(20(17)11-15)23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyGMQLRTTYDGODFV-UHFFFAOYSA-N
XLogP4.56
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole (CID 22486255) is 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole is COCOc1ccc(-c2ccc3cnn(-c4nc5ccccc5[nH]4)c3c2)cc1OC.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole?
The InChIKey is GMQLRTTYDGODFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-28-14-30-21-10-9-16(12-22(21)29-2)15-7-8-17-13-24-27(20(17)11-15)23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H,25,26).
What are the key properties of 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole?
1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole has a molecular weight of 400.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]indazole is sourced from PubChem (CID 22486255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).