2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

C23H20N4O3 — CID 136929557

IUPAC2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2cccc3[nH]c(-c4n[nH]c5ccccc45)nc23)cc(OC)c1OC
InChIInChI=1S/C23H20N4O3/c1-28-18-11-13(12-19(29-2)22(18)30-3)14-8-6-10-17-20(14)25-23(24-17)21-15-7-4-5-9-16(15)26-27-21/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeyFJJCHCTWDZRIEA-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.80
Rot. Bonds5

About 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (PubChem CID 136929557) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
PubChem CID136929557
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2cccc3[nH]c(-c4n[nH]c5ccccc45)nc23)cc(OC)c1OC
InChIInChI=1S/C23H20N4O3/c1-28-18-11-13(12-19(29-2)22(18)30-3)14-8-6-10-17-20(14)25-23(24-17)21-15-7-4-5-9-16(15)26-27-21/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeyFJJCHCTWDZRIEA-UHFFFAOYSA-N
XLogP4.80
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (CID 136929557) is 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is COc1cc(-c2cccc3[nH]c(-c4n[nH]c5ccccc45)nc23)cc(OC)c1OC.
What is the InChIKey of 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The InChIKey is FJJCHCTWDZRIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-28-18-11-13(12-19(29-2)22(18)30-3)14-8-6-10-17-20(14)25-23(24-17)21-15-7-4-5-9-16(15)26-27-21/h4-12H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole has a molecular weight of 400.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 136929557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).