5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one

C21H17NO4S2 — CID 57033587

IUPAC5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one
SMILESCOc1ccc2c(c1)C(c1ccc(OS)cc1)(c1ccc(OS)cc1)C(=O)N2
InChIInChI=1S/C21H17NO4S2/c1-24-17-10-11-19-18(12-17)21(20(23)22-19,13-2-6-15(25-27)7-3-13)14-4-8-16(26-28)9-5-14/h2-12,27-28H,1H3,(H,22,23)
InChIKeyPKDBYWUDCSBTHY-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.43
Rot. Bonds5

About 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one

5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one (PubChem CID 57033587) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one
PubChem CID57033587
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one
SMILESCOc1ccc2c(c1)C(c1ccc(OS)cc1)(c1ccc(OS)cc1)C(=O)N2
InChIInChI=1S/C21H17NO4S2/c1-24-17-10-11-19-18(12-17)21(20(23)22-19,13-2-6-15(25-27)7-3-13)14-4-8-16(26-28)9-5-14/h2-12,27-28H,1H3,(H,22,23)
InChIKeyPKDBYWUDCSBTHY-UHFFFAOYSA-N
XLogP4.43
TPSA56.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-3-(4-sulfanyloxyphenyl)-1H-indol-2-one
CID 57254489
5-methoxy-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 126472533
3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one
CID 24974230
3-(4-chlorophenyl)-3-ethyl-5-methoxy-1H-indol-2-one
CID 126473327
5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 15043286
(3S)-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 99728181
3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
5-fluoro-3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CID 11559077
(2R)-5'-methoxyspiro[1,3-dihydroquinazoline-2,3'-1H-indole]-2',4-dione
CID 755391
5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one
CID 56676717
5-methoxy-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24754174
3-hydroxy-3-(2-hydroxy-5-methoxyphenyl)-1H-indol-2-one
CID 15857499

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one?
The IUPAC name of 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one (CID 57033587) is 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one?
The canonical SMILES for 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one is COc1ccc2c(c1)C(c1ccc(OS)cc1)(c1ccc(OS)cc1)C(=O)N2.
What is the InChIKey of 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one?
The InChIKey is PKDBYWUDCSBTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-24-17-10-11-19-18(12-17)21(20(23)22-19,13-2-6-15(25-27)7-3-13)14-4-8-16(26-28)9-5-14/h2-12,27-28H,1H3,(H,22,23).
What are the key properties of 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one?
5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one has a molecular weight of 411.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3-bis(4-sulfanyloxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 57033587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).