[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

C23H21N3O4S — CID 154963858

IUPAC[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc(C2=NCCO2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C23H21N3O4S/c27-22(16-4-2-1-3-5-16)21-12-18-14-26(15-19(18)13-25-21)31(28,29)20-8-6-17(7-9-20)23-24-10-11-30-23/h1-9,12-13,22,27H,10-11,14-15H2
InChIKeyKSKBEWQUBKSYIY-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.64
Rot. Bonds5

About [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (PubChem CID 154963858) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
PubChem CID154963858
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc(C2=NCCO2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C23H21N3O4S/c27-22(16-4-2-1-3-5-16)21-12-18-14-26(15-19(18)13-25-21)31(28,29)20-8-6-17(7-9-20)23-24-10-11-30-23/h1-9,12-13,22,27H,10-11,14-15H2
InChIKeyKSKBEWQUBKSYIY-UHFFFAOYSA-N
XLogP2.64
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
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-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The IUPAC name of [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (CID 154963858) is [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.
What is the SMILES notation for [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The canonical SMILES for [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is O=S(=O)(c1ccc(C2=NCCO2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1.
What is the InChIKey of [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The InChIKey is KSKBEWQUBKSYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-22(16-4-2-1-3-5-16)21-12-18-14-26(15-19(18)13-25-21)31(28,29)20-8-6-17(7-9-20)23-24-10-11-30-23/h1-9,12-13,22,27H,10-11,14-15H2.
What are the key properties of [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol has a molecular weight of 435.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is sourced from PubChem (CID 154963858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).