3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole

C27H20N4O — CID 162679641

IUPAC3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole
SMILESc1ccc(COc2cccc(-c3ccc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C27H20N4O/c1-2-7-18(8-3-1)17-32-21-10-6-9-19(15-21)20-13-14-23-22(16-20)26(31-30-23)27-28-24-11-4-5-12-25(24)29-27/h1-16H,17H2,(H,28,29)(H,30,31)
InChIKeyNKMNBWKGYNRJDP-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.35
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole

3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole (PubChem CID 162679641) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole
PubChem CID162679641
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole
SMILESc1ccc(COc2cccc(-c3ccc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C27H20N4O/c1-2-7-18(8-3-1)17-32-21-10-6-9-19(15-21)20-13-14-23-22(16-20)26(31-30-23)27-28-24-11-4-5-12-25(24)29-27/h1-16H,17H2,(H,28,29)(H,30,31)
InChIKeyNKMNBWKGYNRJDP-UHFFFAOYSA-N
XLogP6.35
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole (CID 162679641) is 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole is c1ccc(COc2cccc(-c3ccc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)c2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole?
The InChIKey is NKMNBWKGYNRJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O/c1-2-7-18(8-3-1)17-32-21-10-6-9-19(15-21)20-13-14-23-22(16-20)26(31-30-23)27-28-24-11-4-5-12-25(24)29-27/h1-16H,17H2,(H,28,29)(H,30,31).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole?
3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole has a molecular weight of 416.48 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(3-phenylmethoxyphenyl)-1H-indazole is sourced from PubChem (CID 162679641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).