1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C16H17N3OS — CID 660951

IUPAC1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12
InChIInChI=1S/C16H17N3OS/c1-11-12(2)19(14-7-5-4-6-13(11)14)15(20)10-21-16-17-8-9-18(16)3/h4-9H,10H2,1-3H3
InChIKeyNKROFKYGDHXVOC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.42
Rot. Bonds3

About 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 660951) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID660951
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12
InChIInChI=1S/C16H17N3OS/c1-11-12(2)19(14-7-5-4-6-13(11)14)15(20)10-21-16-17-8-9-18(16)3/h4-9H,10H2,1-3H3
InChIKeyNKROFKYGDHXVOC-UHFFFAOYSA-N
XLogP3.42
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 660951) is 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is NKROFKYGDHXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-12(2)19(14-7-5-4-6-13(11)14)15(20)10-21-16-17-8-9-18(16)3/h4-9H,10H2,1-3H3.
What are the key properties of 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 299.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 660951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).