1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone

C12H11N3OS — CID 3505189

IUPAC1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)n1c2ccccc2c2[nH]c(=S)n(C)c21
InChIInChI=1S/C12H11N3OS/c1-7(16)15-9-6-4-3-5-8(9)10-11(15)14(2)12(17)13-10/h3-6H,1-2H3,(H,13,17)
InChIKeyVRZASQZHQNAVLW-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.85
Rot. Bonds

About 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone

1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone (PubChem CID 3505189) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone
PubChem CID3505189
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)n1c2ccccc2c2[nH]c(=S)n(C)c21
InChIInChI=1S/C12H11N3OS/c1-7(16)15-9-6-4-3-5-8(9)10-11(15)14(2)12(17)13-10/h3-6H,1-2H3,(H,13,17)
InChIKeyVRZASQZHQNAVLW-UHFFFAOYSA-N
XLogP2.85
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(allylamino)-4H-thiazolo[5,4-b]indol-4-yl)ethanone
CID 658073
1-[2-(Methylamino)-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
CID 956917
Stk370076
CID 956901
1-[2-(propan-2-ylamino)-4H-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
CID 658168
1-Methyl-1,3-dihydro-imidazo[4,5-b]quinolin-2-one
CID 15065159
1-(3-(Hydroxyamino)-2-nitroso-1H-indol-1-yl)ethan-1-one
CID 210136
1-(1-Benzyl-2-methylsulfanyl-1H-1,3,8-triaza-cyclopenta[a]inden-8-yl)-ethanone
CID 608701
Imidazo[1,2-a]indol-2-one
CID 57464217
1-Acetyl-2-aminoindole
CID 69654044
4-Acetyl-3-benzyl-3,4-dihydroimidazo[4,5-b]indole-2(1H)-thione
CID 729115
4-Acetyl-7-bromo-2-thioxo-4-imidazolino[4,5-b]indole
CID 4645686
N-acetyldihydropyrrolo[2,3-b]indole
CID 15422597

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The IUPAC name of 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone (CID 3505189) is 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The canonical SMILES for 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone is CC(=O)n1c2ccccc2c2[nH]c(=S)n(C)c21.
What is the InChIKey of 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The InChIKey is VRZASQZHQNAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-7(16)15-9-6-4-3-5-8(9)10-11(15)14(2)12(17)13-10/h3-6H,1-2H3,(H,13,17).
What are the key properties of 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone has a molecular weight of 245.31 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone is sourced from PubChem (CID 3505189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).