3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole

C22H18N4O — CID 135486180

IUPAC3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole
SMILESCOc1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C
InChIInChI=1S/C22H18N4O/c1-13-15(6-5-9-20(13)27-2)14-10-11-17-16(12-14)21(26-25-17)22-23-18-7-3-4-8-19(18)24-22/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyXATNLNKMBRHCKM-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.09
Rot. Bonds3

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

3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole (PubChem CID 135486180) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole
PubChem CID135486180
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole
SMILESCOc1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C
InChIInChI=1S/C22H18N4O/c1-13-15(6-5-9-20(13)27-2)14-10-11-17-16(12-14)21(26-25-17)22-23-18-7-3-4-8-19(18)24-22/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyXATNLNKMBRHCKM-UHFFFAOYSA-N
XLogP5.09
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-yl)-5-(2-methoxyphenyl)-1H-indazole
CID 141037146
3-(1H-benzimidazol-2-yl)-5-fluoro-1H-indazole
CID 135820247
3-(1H-benzimidazol-2-yl)-5-(2,3-dimethoxyphenyl)-1-methylindazole;3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methoxyphenol;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;(2,3-dimethoxyphenyl)boronic acid
CID 159109292
N-[[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]propan-2-amine
CID 135433078
N-[[3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-5-ethyl-2-methylphenyl]methyl]ethanamine
CID 137153838
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole
CID 135686900
3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 11451717
2-(1H-indazol-3-yl)-6-(4-methylphenyl)-1H-benzimidazole
CID 135804563
4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-methylphenol
CID 135779185
4-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-N-benzylisoquinolin-8-amine
CID 135453498
2-(3,5-dimethoxynaphthalen-2-yl)-1H-benzimidazole
CID 168555188

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole (CID 135486180) is 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole is COc1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole?
The InChIKey is XATNLNKMBRHCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-13-15(6-5-9-20(13)27-2)14-10-11-17-16(12-14)21(26-25-17)22-23-18-7-3-4-8-19(18)24-22/h3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole?
3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole has a molecular weight of 354.41 g/mol, XLogP of 5.09, 3 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-methoxy-2-methylphenyl)-1H-indazole is sourced from PubChem (CID 135486180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).