(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone

C17H22N2OS — CID 5015099

IUPAC(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
SMILESCCn1c(C)c(C)c2cc(C(=O)N3CCSCC3)ccc21
InChIInChI=1S/C17H22N2OS/c1-4-19-13(3)12(2)15-11-14(5-6-16(15)19)17(20)18-7-9-21-10-8-18/h5-6,11H,4,7-10H2,1-3H3
InChIKeyQQZZUTIMGRAMJH-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.47
Rot. Bonds2

About (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone

(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone (PubChem CID 5015099) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
PubChem CID5015099
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
SMILESCCn1c(C)c(C)c2cc(C(=O)N3CCSCC3)ccc21
InChIInChI=1S/C17H22N2OS/c1-4-19-13(3)12(2)15-11-14(5-6-16(15)19)17(20)18-7-9-21-10-8-18/h5-6,11H,4,7-10H2,1-3H3
InChIKeyQQZZUTIMGRAMJH-UHFFFAOYSA-N
XLogP3.47
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
[4-(4-chlorophenyl)piperazin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 95754456
(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749738
1-(1-ethyl-2,3-dimethylindole-5-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 91953916
[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 51594671
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20940239
(4-hydrazinyl-3-methylphenyl)-thiomorpholin-4-ylmethanone
CID 63211977
1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
CID 62309566
(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291085

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone (CID 5015099) is (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone is CCn1c(C)c(C)c2cc(C(=O)N3CCSCC3)ccc21.
What is the InChIKey of (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is QQZZUTIMGRAMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-19-13(3)12(2)15-11-14(5-6-16(15)19)17(20)18-7-9-21-10-8-18/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone?
(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 302.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 5015099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).