[2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

C23H20N4O3S — CID 162773088

IUPAC[2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc(-n2ccnc2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C23H20N4O3S/c28-23(17-4-2-1-3-5-17)22-12-18-14-27(15-19(18)13-25-22)31(29,30)21-8-6-20(7-9-21)26-11-10-24-16-26/h1-13,16,23,28H,14-15H2
InChIKeyAQLLUEPJEOFBHK-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.05
Rot. Bonds5

About [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

[2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (PubChem CID 162773088) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
PubChem CID162773088
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name[2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc(-n2ccnc2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C23H20N4O3S/c28-23(17-4-2-1-3-5-17)22-12-18-14-27(15-19(18)13-25-22)31(29,30)21-8-6-20(7-9-21)26-11-10-24-16-26/h1-13,16,23,28H,14-15H2
InChIKeyAQLLUEPJEOFBHK-UHFFFAOYSA-N
XLogP3.05
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The IUPAC name of [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (CID 162773088) is [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.
What is the SMILES notation for [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The canonical SMILES for [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is O=S(=O)(c1ccc(-n2ccnc2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1.
What is the InChIKey of [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The InChIKey is AQLLUEPJEOFBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-23(17-4-2-1-3-5-17)22-12-18-14-27(15-19(18)13-25-22)31(29,30)21-8-6-20(7-9-21)26-11-10-24-16-26/h1-13,16,23,28H,14-15H2.
What are the key properties of [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
[2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol has a molecular weight of 432.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is sourced from PubChem (CID 162773088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).