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

C27H28N6O2 — CID 135928474

IUPAC2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)c(OC)c1
InChIInChI=1S/C27H28N6O2/c1-32-11-13-33(14-12-32)23-6-4-5-21-26(23)29-27(28-21)25-20-9-7-17(15-22(20)30-31-25)19-10-8-18(34-2)16-24(19)35-3/h4-10,15-16H,11-14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYWCPAMUOHSOOGH-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.54
Rot. Bonds5

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

2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 135928474) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID135928474
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)c(OC)c1
InChIInChI=1S/C27H28N6O2/c1-32-11-13-33(14-12-32)23-6-4-5-21-26(23)29-27(28-21)25-20-9-7-17(15-22(20)30-31-25)19-10-8-18(34-2)16-24(19)35-3/h4-10,15-16H,11-14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYWCPAMUOHSOOGH-UHFFFAOYSA-N
XLogP4.54
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 135928474) is 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is COc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)c(OC)c1.
What is the InChIKey of 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is YWCPAMUOHSOOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-32-11-13-33(14-12-32)23-6-4-5-21-26(23)29-27(28-21)25-20-9-7-17(15-22(20)30-31-25)19-10-8-18(34-2)16-24(19)35-3/h4-10,15-16H,11-14H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 468.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135928474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).