4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol

C22H18N4O — CID 135567293

IUPAC4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C22H18N4O/c1-2-13-11-15(27)8-10-16(13)14-7-9-17-20(12-14)25-26-21(17)22-23-18-5-3-4-6-19(18)24-22/h3-12,27H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyCSLGOZXFBHTYAA-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.04
Rot. Bonds3

About 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol

4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol (PubChem CID 135567293) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
PubChem CID135567293
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C22H18N4O/c1-2-13-11-15(27)8-10-16(13)14-7-9-17-20(12-14)25-26-21(17)22-23-18-5-3-4-6-19(18)24-22/h3-12,27H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyCSLGOZXFBHTYAA-UHFFFAOYSA-N
XLogP5.04
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol (CID 135567293) is 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol is CCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol?
The InChIKey is CSLGOZXFBHTYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-2-13-11-15(27)8-10-16(13)14-7-9-17-20(12-14)25-26-21(17)22-23-18-5-3-4-6-19(18)24-22/h3-12,27H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol?
4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol has a molecular weight of 354.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol is sourced from PubChem (CID 135567293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).