3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one

C12H13NO2S2 — CID 86173525

IUPAC3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)C(=C(SC)SC)C(=O)N2
InChIInChI=1S/C12H13NO2S2/c1-15-7-4-5-9-8(6-7)10(11(14)13-9)12(16-2)17-3/h4-6H,1-3H3,(H,13,14)
InChIKeyQMJPKDGLIKNXGQ-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.04
Rot. Bonds3

About 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one

3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one (PubChem CID 86173525) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
PubChem CID86173525
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)C(=C(SC)SC)C(=O)N2
InChIInChI=1S/C12H13NO2S2/c1-15-7-4-5-9-8(6-7)10(11(14)13-9)12(16-2)17-3/h4-6H,1-3H3,(H,13,14)
InChIKeyQMJPKDGLIKNXGQ-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[bis(methylsulfanyl)methylidene]-6-methyl-1H-indol-2-one;molecular hydrogen
CID 143926226
N-(4-methoxyphenyl)-2-oxo-3-propan-2-ylidene-1H-indole-5-sulfonamide
CID 46281837
5-(2-phenoxyethoxy)-3-propan-2-ylidene-1H-indol-2-one
CID 155518976
(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 125441566
(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 23398037
(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
CID 177464224
9-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 131887871
methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate
CID 58017109
(3E)-5-methoxy-3-(morpholin-4-ylmethylidene)-1H-indol-2-one
CID 113196375
5-bromo-3-(4-methoxyphenyl)imino-1H-indol-2-one
CID 135400370

Frequently Asked Questions

What is the IUPAC name of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one?
The IUPAC name of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one (CID 86173525) is 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one.
What is the SMILES notation for 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one?
The canonical SMILES for 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)C(=C(SC)SC)C(=O)N2.
What is the InChIKey of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one?
The InChIKey is QMJPKDGLIKNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-15-7-4-5-9-8(6-7)10(11(14)13-9)12(16-2)17-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one?
3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one has a molecular weight of 267.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 86173525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).