1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone

C11H8BrN3OS — CID 4645686

IUPAC1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)n1c2ccc(Br)cc2c2[nH]c(=S)[nH]c21
InChIInChI=1S/C11H8BrN3OS/c1-5(16)15-8-3-2-6(12)4-7(8)9-10(15)14-11(17)13-9/h2-4H,1H3,(H2,13,14,17)
InChIKeyNIBLLAVZGQGAJV-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.60
Rot. Bonds

About 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone

1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone (PubChem CID 4645686) has the molecular formula C11H8BrN3OS and a molecular weight of 310.18 g/mol. Its IUPAC name is 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone
PubChem CID4645686
Molecular FormulaC11H8BrN3OS
Molecular Weight310.18 g/mol
Exact Mass308.96
IUPAC Name1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)n1c2ccc(Br)cc2c2[nH]c(=S)[nH]c21
InChIInChI=1S/C11H8BrN3OS/c1-5(16)15-8-3-2-6(12)4-7(8)9-10(15)14-11(17)13-9/h2-4H,1H3,(H2,13,14,17)
InChIKeyNIBLLAVZGQGAJV-UHFFFAOYSA-N
XLogP3.60
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_P(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone?
The IUPAC name of 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone (CID 4645686) is 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone?
The canonical SMILES for 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone is CC(=O)n1c2ccc(Br)cc2c2[nH]c(=S)[nH]c21.
What is the InChIKey of 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone?
The InChIKey is NIBLLAVZGQGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS/c1-5(16)15-8-3-2-6(12)4-7(8)9-10(15)14-11(17)13-9/h2-4H,1H3,(H2,13,14,17).
What are the key properties of 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone?
1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone has a molecular weight of 310.18 g/mol, XLogP of 3.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2-sulfanylidene-1,3-dihydroimidazo[4,5-b]indol-4-yl)ethanone is sourced from PubChem (CID 4645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).