4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

C27H28N2O5S — CID 57399771

IUPAC4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCCN3CCOCC3)cc2)C=C1
InChIInChI=1S/C27H28N2O5S/c30-23-11-13-27(31,14-12-23)26-20-22-5-1-2-6-25(22)29(26)35(32,33)24-9-7-21(8-10-24)4-3-15-28-16-18-34-19-17-28/h1-2,5-14,20,31H,3-4,15-19H2
InChIKeyYLXLGCNRLQTGAO-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.03
Rot. Bonds7

About 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (PubChem CID 57399771) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
PubChem CID57399771
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCCN3CCOCC3)cc2)C=C1
InChIInChI=1S/C27H28N2O5S/c30-23-11-13-27(31,14-12-23)26-20-22-5-1-2-6-25(22)29(26)35(32,33)24-9-7-21(8-10-24)4-3-15-28-16-18-34-19-17-28/h1-2,5-14,20,31H,3-4,15-19H2
InChIKeyYLXLGCNRLQTGAO-UHFFFAOYSA-N
XLogP3.03
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (CID 57399771) is 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCCN3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is YLXLGCNRLQTGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c30-23-11-13-27(31,14-12-23)26-20-22-5-1-2-6-25(22)29(26)35(32,33)24-9-7-21(8-10-24)4-3-15-28-16-18-34-19-17-28/h1-2,5-14,20,31H,3-4,15-19H2.
What are the key properties of 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 492.60 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[4-(3-morpholin-4-ylpropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).