2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile

C27H21N5O5S — CID 89283915

About 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile

2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile (PubChem CID 89283915) has the molecular formula C27H21N5O5S and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile
• PubChem CID: 89283915
• Molecular Formula: C27H21N5O5S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
• InChI: InChI=1S/C27H21N5O5S/c28-13-19(14-29)26-24-12-23(7-8-25(24)31(27(26)34)16-18-3-5-21(33)6-4-18)38(35,36)32-11-9-20(32)17-37-22-2-1-10-30-15-22/h1-8,10,12,15,20,33H,9,11,16-17H2/t20-/m0/s1
• InChIKey: HDFASPZHNJTLPZ-FQEVSTJZSA-N
• XLogP: 2.98
• TPSA: 147.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile?

The IUPAC name of 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile (CID 89283915) is 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile.

What is the SMILES notation for 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile?

The canonical SMILES for 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21.

What is the InChIKey of 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile?

The InChIKey is HDFASPZHNJTLPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21N5O5S/c28-13-19(14-29)26-24-12-23(7-8-25(24)31(27(26)34)16-18-3-5-21(33)6-4-18)38(35,36)32-11-9-20(32)17-37-22-2-1-10-30-15-22/h1-8,10,12,15,20,33H,9,11,16-17H2/t20-/m0/s1.

What are the key properties of 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile?

2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile has a molecular weight of 527.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-hydroxyphenyl)methyl]-2-oxo-5-[(2S)-2-(pyridin-3-yloxymethyl)azetidin-1-yl]sulfonylindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 89283915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).