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

C18H15N3OS — CID 729115

IUPAC1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)n1c2ccccc2c2[nH]c(=S)n(Cc3ccccc3)c21
InChIInChI=1S/C18H15N3OS/c1-12(22)21-15-10-6-5-9-14(15)16-17(21)20(18(23)19-16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,23)
InChIKeyIMDCSUFVPPZQFB-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.36
Rot. Bonds2

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

1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone (PubChem CID 729115) has the molecular formula C18H15N3OS and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone
PubChem CID729115
Molecular FormulaC18H15N3OS
Molecular Weight321.40 g/mol
Exact Mass321.09
IUPAC Name1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone
SMILESCC(=O)n1c2ccccc2c2[nH]c(=S)n(Cc3ccccc3)c21
InChIInChI=1S/C18H15N3OS/c1-12(22)21-15-10-6-5-9-14(15)16-17(21)20(18(23)19-16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,23)
InChIKeyIMDCSUFVPPZQFB-UHFFFAOYSA-N
XLogP4.36
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The IUPAC name of 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone (CID 729115) is 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone.
What is the SMILES notation for 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The canonical SMILES for 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone is CC(=O)n1c2ccccc2c2[nH]c(=S)n(Cc3ccccc3)c21.
What is the InChIKey of 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
The InChIKey is IMDCSUFVPPZQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12(22)21-15-10-6-5-9-14(15)16-17(21)20(18(23)19-16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,23).
What are the key properties of 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone?
1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone has a molecular weight of 321.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-sulfanylidene-1H-imidazo[4,5-b]indol-4-yl)ethanone is sourced from PubChem (CID 729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).