1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone

C11H11N3O2S — CID 10490840

IUPAC1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)N1c2ccccc2C2(O)NC(=S)NC12
InChIInChI=1S/C11H11N3O2S/c1-6(15)14-8-5-3-2-4-7(8)11(16)9(14)12-10(17)13-11/h2-5,9,16H,1H3,(H2,12,13,17)
InChIKeyOETLAAMFDUXVPJ-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.00
Rot. Bonds

About 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone

1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone (PubChem CID 10490840) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone.

Molecular Properties

Compound Name1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone
PubChem CID10490840
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)N1c2ccccc2C2(O)NC(=S)NC12
InChIInChI=1S/C11H11N3O2S/c1-6(15)14-8-5-3-2-4-7(8)11(16)9(14)12-10(17)13-11/h2-5,9,16H,1H3,(H2,12,13,17)
InChIKeyOETLAAMFDUXVPJ-UHFFFAOYSA-N
XLogP0.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The IUPAC name of 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone (CID 10490840) is 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone.
What is the SMILES notation for 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The canonical SMILES for 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone is CC(=O)N1c2ccccc2C2(O)NC(=S)NC12.
What is the InChIKey of 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The InChIKey is OETLAAMFDUXVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-6(15)14-8-5-3-2-4-7(8)11(16)9(14)12-10(17)13-11/h2-5,9,16H,1H3,(H2,12,13,17).
What are the key properties of 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone?
1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone has a molecular weight of 249.30 g/mol, XLogP of 0.00, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone is sourced from PubChem (CID 10490840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).