2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C24H33N3O3S — CID 20902680

IUPAC2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)Cn2cc(SCC(=O)N3CCCCCC3)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H33N3O3S/c1-18-13-27(14-19(2)30-18)23(28)16-26-15-22(20-9-5-6-10-21(20)26)31-17-24(29)25-11-7-3-4-8-12-25/h5-6,9-10,15,18-19H,3-4,7-8,11-14,16-17H2,1-2H3
InChIKeyCASIVRXRYQFOHG-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.77
Rot. Bonds5

About 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 20902680) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID20902680
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)Cn2cc(SCC(=O)N3CCCCCC3)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H33N3O3S/c1-18-13-27(14-19(2)30-18)23(28)16-26-15-22(20-9-5-6-10-21(20)26)31-17-24(29)25-11-7-3-4-8-12-25/h5-6,9-10,15,18-19H,3-4,7-8,11-14,16-17H2,1-2H3
InChIKeyCASIVRXRYQFOHG-UHFFFAOYSA-N
XLogP3.77
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone 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
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
CID 27603663
2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 26918763
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,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-[(2-fluorophenyl)methylsulfanyl]indol-1-yl]ethanone
CID 8544009
N-(4-chlorophenyl)-2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 40940084
N-(4-chlorophenyl)-2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 20902688
2-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 40940106
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-[(3-methylphenyl)methylsulfanyl]indol-1-yl]ethanone
CID 8543916
N-methyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902440

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 20902680) is 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)Cn2cc(SCC(=O)N3CCCCCC3)c3ccccc32)CC(C)O1.
What is the InChIKey of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is CASIVRXRYQFOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-18-13-27(14-19(2)30-18)23(28)16-26-15-22(20-9-5-6-10-21(20)26)31-17-24(29)25-11-7-3-4-8-12-25/h5-6,9-10,15,18-19H,3-4,7-8,11-14,16-17H2,1-2H3.
What are the key properties of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 443.61 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 20902680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).