2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone

C23H31N3O4S — CID 18563468

IUPAC2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCC1
InChIInChI=1S/C23H31N3O4S/c27-22(24-12-8-3-9-13-24)17-26-16-21(19-10-4-5-11-20(19)26)31(29,30)18-23(28)25-14-6-1-2-7-15-25/h4-5,10-11,16H,1-3,6-9,12-15,17-18H2
InChIKeyDUFFJQAFDIPMGH-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.83
Rot. Bonds5

About 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone

2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 18563468) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
PubChem CID18563468
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCC1
InChIInChI=1S/C23H31N3O4S/c27-22(24-12-8-3-9-13-24)17-26-16-21(19-10-4-5-11-20(19)26)31(29,30)18-23(28)25-14-6-1-2-7-15-25/h4-5,10-11,16H,1-3,6-9,12-15,17-18H2
InChIKeyDUFFJQAFDIPMGH-UHFFFAOYSA-N
XLogP2.83
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
N,N-diethyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563455
N-benzyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563448
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
CID 18563458
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18563610
N-(2-methylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563411
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
CID 16935724
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfonyl-N-(3-fluorophenyl)acetamide
CID 18563580
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40940130

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone (CID 18563468) is 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCC1.
What is the InChIKey of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is DUFFJQAFDIPMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c27-22(24-12-8-3-9-13-24)17-26-16-21(19-10-4-5-11-20(19)26)31(29,30)18-23(28)25-14-6-1-2-7-15-25/h4-5,10-11,16H,1-3,6-9,12-15,17-18H2.
What are the key properties of 2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone?
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 445.59 g/mol, XLogP of 2.83, 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]sulfonylindol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 18563468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).