1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C14H13N3OS — CID 3894771

IUPAC1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H13N3OS/c1-17-7-6-15-14(17)19-9-13(18)11-8-16-12-5-3-2-4-10(11)12/h2-8,16H,9H2,1H3
InChIKeyRCIDSNDVAIAUBB-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.88
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 3894771) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID3894771
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H13N3OS/c1-17-7-6-15-14(17)19-9-13(18)11-8-16-12-5-3-2-4-10(11)12/h2-8,16H,9H2,1H3
InChIKeyRCIDSNDVAIAUBB-UHFFFAOYSA-N
XLogP2.88
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 3894771) is 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is RCIDSNDVAIAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-17-7-6-15-14(17)19-9-13(18)11-8-16-12-5-3-2-4-10(11)12/h2-8,16H,9H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 271.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 3894771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).