3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol

C22H18N4O2 — CID 135453315

IUPAC3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol
SMILESCc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1
InChIInChI=1S/C22H18N4O2/c1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22/h2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyXOTIUYBQMPNAOY-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.28
Rot. Bonds3

About 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol

3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol (PubChem CID 135453315) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol.

Molecular Properties

Compound Name3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol
PubChem CID135453315
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol
SMILESCc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1
InChIInChI=1S/C22H18N4O2/c1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22/h2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyXOTIUYBQMPNAOY-UHFFFAOYSA-N
XLogP4.28
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol?
The IUPAC name of 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol (CID 135453315) is 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol.
What is the SMILES notation for 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol?
The canonical SMILES for 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol is Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1.
What is the InChIKey of 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol?
The InChIKey is XOTIUYBQMPNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22/h2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol?
3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol has a molecular weight of 370.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol is sourced from PubChem (CID 135453315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).