1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone

C18H17NOS — CID 937563

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17NOS/c1-12-7-9-14(10-8-12)21-11-17(20)18-13(2)19-16-6-4-3-5-15(16)18/h3-10,19H,11H2,1-2H3
InChIKeyKEKHFZHRQBTUCD-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.76
Rot. Bonds4

About 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone

1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone (PubChem CID 937563) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone
PubChem CID937563
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17NOS/c1-12-7-9-14(10-8-12)21-11-17(20)18-13(2)19-16-6-4-3-5-15(16)18/h3-10,19H,11H2,1-2H3
InChIKeyKEKHFZHRQBTUCD-UHFFFAOYSA-N
XLogP4.76
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone (CID 937563) is 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is KEKHFZHRQBTUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-12-7-9-14(10-8-12)21-11-17(20)18-13(2)19-16-6-4-3-5-15(16)18/h3-10,19H,11H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone?
1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 295.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 937563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).