2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone

C15H20N2OS — CID 80573102

IUPAC2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(CC1CNc2ccccc21)N1CCCSCC1
InChIInChI=1S/C15H20N2OS/c18-15(17-6-3-8-19-9-7-17)10-12-11-16-14-5-2-1-4-13(12)14/h1-2,4-5,12,16H,3,6-11H2
InChIKeyYCIYIUWCVIJFMB-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.55
Rot. Bonds2

About 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone

2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 80573102) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID80573102
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(CC1CNc2ccccc21)N1CCCSCC1
InChIInChI=1S/C15H20N2OS/c18-15(17-6-3-8-19-9-7-17)10-12-11-16-14-5-2-1-4-13(12)14/h1-2,4-5,12,16H,3,6-11H2
InChIKeyYCIYIUWCVIJFMB-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 80573143
2-(2,3-dihydro-1H-indol-3-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 107217538
4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one
CID 102888858
4-(2,3-dihydro-1H-indol-3-ylmethyl)thiomorpholine
CID 80567140
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 80572891
2-(2,3-dihydro-1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 80573934
2-(2,3-dihydro-1H-indol-3-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 80573876
2-(2,3-dihydro-1H-indol-3-yl)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 80572746
2-(2,3-dihydro-1H-indol-3-yl)-1-(3-methylmorpholin-4-yl)ethanone
CID 80573193
2-(2,3-dihydro-1H-indol-3-yl)-1-(2,5-dimethylpiperidin-1-yl)ethanone
CID 80573410
1-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 80572434
1-(2,3-dihydro-1H-indol-3-yl)-5,5,5-trifluoropentan-2-one
CID 116593583

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone (CID 80573102) is 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone is O=C(CC1CNc2ccccc21)N1CCCSCC1.
What is the InChIKey of 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is YCIYIUWCVIJFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-15(17-6-3-8-19-9-7-17)10-12-11-16-14-5-2-1-4-13(12)14/h1-2,4-5,12,16H,3,6-11H2.
What are the key properties of 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 276.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 80573102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).