[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

C22H20N2O5S — CID 154963854

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C22H20N2O5S/c25-22(15-4-2-1-3-5-15)19-10-16-13-24(14-17(16)12-23-19)30(26,27)18-6-7-20-21(11-18)29-9-8-28-20/h1-7,10-12,22,25H,8-9,13-14H2
InChIKeyJCHMWEAETFHRMB-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.64
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (PubChem CID 154963854) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
PubChem CID154963854
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C22H20N2O5S/c25-22(15-4-2-1-3-5-15)19-10-16-13-24(14-17(16)12-23-19)30(26,27)18-6-7-20-21(11-18)29-9-8-28-20/h1-7,10-12,22,25H,8-9,13-14H2
InChIKeyJCHMWEAETFHRMB-UHFFFAOYSA-N
XLogP2.64
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (CID 154963854) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3ccccc3)cc2C1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The InChIKey is JCHMWEAETFHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-22(15-4-2-1-3-5-15)19-10-16-13-24(14-17(16)12-23-19)30(26,27)18-6-7-20-21(11-18)29-9-8-28-20/h1-7,10-12,22,25H,8-9,13-14H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol has a molecular weight of 424.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is sourced from PubChem (CID 154963854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).