2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

C27H25N7 — CID 135928488

IUPAC2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7[nH]ccc7c6)ccc45)nc23)CC1
InChIInChI=1S/C27H25N7/c1-33-11-13-34(14-12-33)24-4-2-3-22-26(24)30-27(29-22)25-20-7-5-18(16-23(20)31-32-25)17-6-8-21-19(15-17)9-10-28-21/h2-10,15-16,28H,11-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyRNEFKROUXLVXSI-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.01
Rot. Bonds3

About 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 135928488) has the molecular formula C27H25N7 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID135928488
Molecular FormulaC27H25N7
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7[nH]ccc7c6)ccc45)nc23)CC1
InChIInChI=1S/C27H25N7/c1-33-11-13-34(14-12-33)24-4-2-3-22-26(24)30-27(29-22)25-20-7-5-18(16-23(20)31-32-25)17-6-8-21-19(15-17)9-10-28-21/h2-10,15-16,28H,11-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyRNEFKROUXLVXSI-UHFFFAOYSA-N
XLogP5.01
TPSA79.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 135928488) is 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7[nH]ccc7c6)ccc45)nc23)CC1.
What is the InChIKey of 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is RNEFKROUXLVXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7/c1-33-11-13-34(14-12-33)24-4-2-3-22-26(24)30-27(29-22)25-20-7-5-18(16-23(20)31-32-25)17-6-8-21-19(15-17)9-10-28-21/h2-10,15-16,28H,11-14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 447.55 g/mol, XLogP of 5.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-indol-5-yl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135928488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).