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

C27H24N6O — CID 135928491

IUPAC2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7ccoc7c6)ccc45)nc23)CC1
InChIInChI=1S/C27H24N6O/c1-32-10-12-33(13-11-32)23-4-2-3-21-26(23)29-27(28-21)25-20-8-7-18(15-22(20)30-31-25)19-6-5-17-9-14-34-24(17)16-19/h2-9,14-16H,10-13H2,1H3,(H,28,29)(H,30,31)
InChIKeySXONINFUOAVKTR-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.27
Rot. Bonds3

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

2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 135928491) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID135928491
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7ccoc7c6)ccc45)nc23)CC1
InChIInChI=1S/C27H24N6O/c1-32-10-12-33(13-11-32)23-4-2-3-21-26(23)29-27(28-21)25-20-8-7-18(15-22(20)30-31-25)19-6-5-17-9-14-34-24(17)16-19/h2-9,14-16H,10-13H2,1H3,(H,28,29)(H,30,31)
InChIKeySXONINFUOAVKTR-UHFFFAOYSA-N
XLogP5.27
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 135928491) is 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7ccoc7c6)ccc45)nc23)CC1.
What is the InChIKey of 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is SXONINFUOAVKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-32-10-12-33(13-11-32)23-4-2-3-21-26(23)29-27(28-21)25-20-8-7-18(15-22(20)30-31-25)19-6-5-17-9-14-34-24(17)16-19/h2-9,14-16H,10-13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 448.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-6-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135928491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).