1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol

C19H16ClN3O3 — CID 91080657

IUPAC1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H16ClN3O3/c1-2-12-17(13-7-10(20)3-6-16(13)24)23(19(26)18(12)25)11-4-5-14-15(8-11)22-9-21-14/h3-9,24-26H,2H2,1H3,(H,21,22)
InChIKeyOALUVEVEIIJPAI-UHFFFAOYSA-N
MW369.81 g/mol
LogP4.35
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol (PubChem CID 91080657) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
PubChem CID91080657
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H16ClN3O3/c1-2-12-17(13-7-10(20)3-6-16(13)24)23(19(26)18(12)25)11-4-5-14-15(8-11)22-9-21-14/h3-9,24-26H,2H2,1H3,(H,21,22)
InChIKeyOALUVEVEIIJPAI-UHFFFAOYSA-N
XLogP4.35
TPSA94.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol (CID 91080657) is 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol is CCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Cl)ccc1O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
The InChIKey is OALUVEVEIIJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-2-12-17(13-7-10(20)3-6-16(13)24)23(19(26)18(12)25)11-4-5-14-15(8-11)22-9-21-14/h3-9,24-26H,2H2,1H3,(H,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol has a molecular weight of 369.81 g/mol, XLogP of 4.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol is sourced from PubChem (CID 91080657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).