4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one

C21H17NO5S — CID 10430793

IUPAC4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCOc1ccc2c(c1)cc(C1(O)C=CC(=O)C=C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO5S/c1-27-17-7-8-19-15(13-17)14-20(21(24)11-9-16(23)10-12-21)22(19)28(25,26)18-5-3-2-4-6-18/h2-14,24H,1H3
InChIKeyYXFKCAOTBBOXGT-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.77
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one

4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 10430793) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID10430793
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCOc1ccc2c(c1)cc(C1(O)C=CC(=O)C=C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO5S/c1-27-17-7-8-19-15(13-17)14-20(21(24)11-9-16(23)10-12-21)22(19)28(25,26)18-5-3-2-4-6-18/h2-14,24H,1H3
InChIKeyYXFKCAOTBBOXGT-UHFFFAOYSA-N
XLogP2.77
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one (CID 10430793) is 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one is COc1ccc2c(c1)cc(C1(O)C=CC(=O)C=C1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is YXFKCAOTBBOXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-27-17-7-8-19-15(13-17)14-20(21(24)11-9-16(23)10-12-21)22(19)28(25,26)18-5-3-2-4-6-18/h2-14,24H,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 395.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).