4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid

C26H24N6O2 — CID 135928484

IUPAC4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)O)cc6)ccc45)nc23)CC1
InChIInChI=1S/C26H24N6O2/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-9-18(15-21(19)29-30-23)16-5-7-17(8-6-16)26(33)34/h2-10,15H,11-14H2,1H3,(H,27,28)(H,29,30)(H,33,34)
InChIKeyXFHXEJDPACITOO-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.22
Rot. Bonds4

About 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid

4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid (PubChem CID 135928484) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid
PubChem CID135928484
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)O)cc6)ccc45)nc23)CC1
InChIInChI=1S/C26H24N6O2/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-9-18(15-21(19)29-30-23)16-5-7-17(8-6-16)26(33)34/h2-10,15H,11-14H2,1H3,(H,27,28)(H,29,30)(H,33,34)
InChIKeyXFHXEJDPACITOO-UHFFFAOYSA-N
XLogP4.22
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid?
The IUPAC name of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid (CID 135928484) is 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)O)cc6)ccc45)nc23)CC1.
What is the InChIKey of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid?
The InChIKey is XFHXEJDPACITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-9-18(15-21(19)29-30-23)16-5-7-17(8-6-16)26(33)34/h2-10,15H,11-14H2,1H3,(H,27,28)(H,29,30)(H,33,34).
What are the key properties of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid?
4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid has a molecular weight of 452.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]benzoic acid is sourced from PubChem (CID 135928484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).