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

C21H16N4O — CID 135433592

IUPAC3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol
SMILESCc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIInChI=1S/C21H16N4O/c1-12-14(5-4-8-19(12)26)13-9-10-16-15(11-13)20(25-24-16)21-22-17-6-2-3-7-18(17)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
InChIKeyDSZHCSZUQAPZGQ-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.79
Rot. Bonds2

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

3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol (PubChem CID 135433592) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol
PubChem CID135433592
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol
SMILESCc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIInChI=1S/C21H16N4O/c1-12-14(5-4-8-19(12)26)13-9-10-16-15(11-13)20(25-24-16)21-22-17-6-2-3-7-18(17)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
InChIKeyDSZHCSZUQAPZGQ-UHFFFAOYSA-N
XLogP4.79
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol (CID 135433592) is 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol is Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol?
The InChIKey is DSZHCSZUQAPZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-12-14(5-4-8-19(12)26)13-9-10-16-15(11-13)20(25-24-16)21-22-17-6-2-3-7-18(17)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol?
3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol has a molecular weight of 340.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol is sourced from PubChem (CID 135433592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).