2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile

C18H21N3O2S — CID 26918763

IUPAC2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
SMILESC[C@@H]1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)C[C@H](C)O1
InChIInChI=1S/C18H21N3O2S/c1-13-9-21(10-14(2)23-13)18(22)12-20-11-17(24-8-7-19)15-5-3-4-6-16(15)20/h3-6,11,13-14H,8-10,12H2,1-2H3/t13-,14+
InChIKeyMLAAEAFKZWEGFN-OKILXGFUSA-N
MW343.45 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile

2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile (PubChem CID 26918763) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
PubChem CID26918763
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
SMILESC[C@@H]1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)C[C@H](C)O1
InChIInChI=1S/C18H21N3O2S/c1-13-9-21(10-14(2)23-13)18(22)12-20-11-17(24-8-7-19)15-5-3-4-6-16(15)20/h3-6,11,13-14H,8-10,12H2,1-2H3/t13-,14+
InChIKeyMLAAEAFKZWEGFN-OKILXGFUSA-N
XLogP2.89
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile with MolForge

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Related Compounds

2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone
CID 40649565
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 20902680
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
CID 27603663
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-[(2-fluorophenyl)methylsulfanyl]indol-1-yl]ethanone
CID 8544009
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347
2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 27603651
2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-propylacetamide
CID 27636487
2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-propylacetamide
CID 20902720
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-[(3-methylphenyl)methylsulfanyl]indol-1-yl]ethanone
CID 8543916
2-[3-[(3,4-dichlorophenyl)methylsulfanyl]indol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43958205
N-(4-chlorophenyl)-2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 20902688
N-(4-chlorophenyl)-2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 40940084

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile (CID 26918763) is 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile is C[C@@H]1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)C[C@H](C)O1.
What is the InChIKey of 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
The InChIKey is MLAAEAFKZWEGFN-OKILXGFUSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-9-21(10-14(2)23-13)18(22)12-20-11-17(24-8-7-19)15-5-3-4-6-16(15)20/h3-6,11,13-14H,8-10,12H2,1-2H3/t13-,14+.
What are the key properties of 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile has a molecular weight of 343.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile is sourced from PubChem (CID 26918763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).