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

C24H33N3O4S — CID 18563563

IUPAC1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C24H33N3O4S/c28-23(25-13-7-1-2-8-14-25)18-27-17-22(20-11-5-6-12-21(20)27)32(30,31)19-24(29)26-15-9-3-4-10-16-26/h5-6,11-12,17H,1-4,7-10,13-16,18-19H2
InChIKeyYYNZQHOGFMILKD-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.22
Rot. Bonds5

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

1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone (PubChem CID 18563563) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
PubChem CID18563563
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C24H33N3O4S/c28-23(25-13-7-1-2-8-14-25)18-27-17-22(20-11-5-6-12-21(20)27)32(30,31)19-24(29)26-15-9-3-4-10-16-26/h5-6,11-12,17H,1-4,7-10,13-16,18-19H2
InChIKeyYYNZQHOGFMILKD-UHFFFAOYSA-N
XLogP3.22
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
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 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone (CID 18563563) is 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone is O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone?
The InChIKey is YYNZQHOGFMILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c28-23(25-13-7-1-2-8-14-25)18-27-17-22(20-11-5-6-12-21(20)27)32(30,31)19-24(29)26-15-9-3-4-10-16-26/h5-6,11-12,17H,1-4,7-10,13-16,18-19H2.
What are the key properties of 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone has a molecular weight of 459.61 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone is sourced from PubChem (CID 18563563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).