2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C23H31N3O5S — CID 20919001

IUPAC2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C23H31N3O5S/c27-22(24-13-8-23(9-14-24)30-15-16-31-23)18-25-12-7-19-17-20(5-6-21(19)25)32(28,29)26-10-3-1-2-4-11-26/h5-7,12,17H,1-4,8-11,13-16,18H2
InChIKeyRXDAZHLYGLVKID-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.57
Rot. Bonds4

About 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 20919001) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID20919001
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C23H31N3O5S/c27-22(24-13-8-23(9-14-24)30-15-16-31-23)18-25-12-7-19-17-20(5-6-21(19)25)32(28,29)26-10-3-1-2-4-11-26/h5-7,12,17H,1-4,8-11,13-16,18H2
InChIKeyRXDAZHLYGLVKID-UHFFFAOYSA-N
XLogP2.57
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-ethylindol-5-yl)sulfonylpiperidin-3-yl]methanone
CID 92502198
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methyl-5-piperidin-1-ylsulfonylindol-2-yl)methanone
CID 22579699
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-cyclopropylacetamide
CID 20918962
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20918879
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 53028734
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 35436399
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
CID 60550687
(2R)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
CID 92723143
(2S)-1-piperidin-1-yl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propan-1-one
CID 92723142
N-cyclohexyl-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 46278693

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 20919001) is 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is RXDAZHLYGLVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c27-22(24-13-8-23(9-14-24)30-15-16-31-23)18-25-12-7-19-17-20(5-6-21(19)25)32(28,29)26-10-3-1-2-4-11-26/h5-7,12,17H,1-4,8-11,13-16,18H2.
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 461.58 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 20919001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).