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

C23H21NO5S — CID 57391533

IUPAC4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCCO)cc2)C=C1
InChIInChI=1S/C23H21NO5S/c25-15-3-4-17-7-9-20(10-8-17)30(28,29)24-21-6-2-1-5-18(21)16-22(24)23(27)13-11-19(26)12-14-23/h1-2,5-14,16,25,27H,3-4,15H2
InChIKeyFAHQJTLUPQVCOH-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.69
Rot. Bonds6

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

4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (PubChem CID 57391533) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
PubChem CID57391533
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCCO)cc2)C=C1
InChIInChI=1S/C23H21NO5S/c25-15-3-4-17-7-9-20(10-8-17)30(28,29)24-21-6-2-1-5-18(21)16-22(24)23(27)13-11-19(26)12-14-23/h1-2,5-14,16,25,27H,3-4,15H2
InChIKeyFAHQJTLUPQVCOH-UHFFFAOYSA-N
XLogP2.69
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-benzenesulfonyl-1H-indol-2-yl)-4-hydroxycyclohexa-2,5-dienone
CID 9907134
4-(1-Benzenesulfonyl-5-fluoro-1H-indol-2-yl)-4-hydroxy-cyclohexa-2,5-dienone
CID 10430033
4-Hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
CID 10474852
4-[1-(benzenesulfonyl)-6-fluoro-1H-indol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
CID 9929913
4-[1-(4-Fluoro-benzenesulfonyl)-1H-indol-2-yl]-4-hydroxy-cyclohexa-2,5-dienone
CID 9977243
4-Hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
CID 10028584
4-Hydroxy-4-[1-(4-methoxyphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
CID 10250087
4-(1-benzenesulfonyl-1H-indol-2-yl)-4-hydroxy4H-naphthalen-1-one
CID 10251274
4-Hydroxy-4-(1-naphthalen-2-ylsulfonylindol-2-yl)cyclohexa-2,5-dien-1-one
CID 10341787
4-hydroxy 4-[1-(toluene-4-sulfonyl)-1H-indol-2-yl]-4H-naphthalen-1-one
CID 10387927
4-(1-Benzenesulfonyl-5-methoxy-1H-indol-2-yl)-4-hydroxy-cyclohexa-2,5-dienone
CID 10430793
4-[1-[5-(Dimethylamino)naphthalen-1-yl]sulfonylindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
CID 11753908

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (CID 57391533) is 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCCO)cc2)C=C1.
What is the InChIKey of 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is FAHQJTLUPQVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c25-15-3-4-17-7-9-20(10-8-17)30(28,29)24-21-6-2-1-5-18(21)16-22(24)23(27)13-11-19(26)12-14-23/h1-2,5-14,16,25,27H,3-4,15H2.
What are the key properties of 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 423.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[4-(3-hydroxypropyl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57391533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).