2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone

C20H20ClNO4S — CID 97017169

IUPAC2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(C[S@](=O)Cc1cc(Cl)c2c(c1)OCCCO2)N1CCc2ccccc21
InChIInChI=1S/C20H20ClNO4S/c21-16-10-14(11-18-20(16)26-9-3-8-25-18)12-27(24)13-19(23)22-7-6-15-4-1-2-5-17(15)22/h1-2,4-5,10-11H,3,6-9,12-13H2/t27-/m1/s1
InChIKeyAEOOQXSQJRDMNJ-HHHXNRCGSA-N
MW405.90 g/mol
LogP3.34
Rot. Bonds4

About 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 97017169) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID97017169
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(C[S@](=O)Cc1cc(Cl)c2c(c1)OCCCO2)N1CCc2ccccc21
InChIInChI=1S/C20H20ClNO4S/c21-16-10-14(11-18-20(16)26-9-3-8-25-18)12-27(24)13-19(23)22-7-6-15-4-1-2-5-17(15)22/h1-2,4-5,10-11H,3,6-9,12-13H2/t27-/m1/s1
InChIKeyAEOOQXSQJRDMNJ-HHHXNRCGSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 51277451
2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 123099535
(2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide
CID 51129098
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517413
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495723
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 16582573
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9405788
1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
CID 56807836
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 97017169) is 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone is O=C(C[S@](=O)Cc1cc(Cl)c2c(c1)OCCCO2)N1CCc2ccccc21.
What is the InChIKey of 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is AEOOQXSQJRDMNJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c21-16-10-14(11-18-20(16)26-9-3-8-25-18)12-27(24)13-19(23)22-7-6-15-4-1-2-5-17(15)22/h1-2,4-5,10-11H,3,6-9,12-13H2/t27-/m1/s1.
What are the key properties of 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 405.90 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 97017169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).