2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

C26H26N6O — CID 135928475

IUPAC2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1ccccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C26H26N6O/c1-31-12-14-32(15-13-31)22-8-5-7-20-25(22)28-26(27-20)24-19-11-10-17(16-21(19)29-30-24)18-6-3-4-9-23(18)33-2/h3-11,16H,12-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNYQAYVWQCAKOAI-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.53
Rot. Bonds4

About 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 135928475) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID135928475
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1ccccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C26H26N6O/c1-31-12-14-32(15-13-31)22-8-5-7-20-25(22)28-26(27-20)24-19-11-10-17(16-21(19)29-30-24)18-6-3-4-9-23(18)33-2/h3-11,16H,12-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNYQAYVWQCAKOAI-UHFFFAOYSA-N
XLogP4.53
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 135928475) is 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is COc1ccccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1.
What is the InChIKey of 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is NYQAYVWQCAKOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-31-12-14-32(15-13-31)22-8-5-7-20-25(22)28-26(27-20)24-19-11-10-17(16-21(19)29-30-24)18-6-3-4-9-23(18)33-2/h3-11,16H,12-15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 438.54 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135928475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).