1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one

C17H22ClNO3S — CID 126803484

IUPAC1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CC2(CCCC2)c2cccc(Cl)c21
InChIInChI=1S/C17H22ClNO3S/c1-23(21,22)11-5-8-15(20)19-12-17(9-2-3-10-17)13-6-4-7-14(18)16(13)19/h4,6-7H,2-3,5,8-12H2,1H3
InChIKeyQPVOSKROOHTARI-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.32
Rot. Bonds4

About 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one

1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 126803484) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID126803484
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Name1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CC2(CCCC2)c2cccc(Cl)c21
InChIInChI=1S/C17H22ClNO3S/c1-23(21,22)11-5-8-15(20)19-12-17(9-2-3-10-17)13-6-4-7-14(18)16(13)19/h4,6-7H,2-3,5,8-12H2,1H3
InChIKeyQPVOSKROOHTARI-UHFFFAOYSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one (CID 126803484) is 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)N1CC2(CCCC2)c2cccc(Cl)c21.
What is the InChIKey of 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is QPVOSKROOHTARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-23(21,22)11-5-8-15(20)19-12-17(9-2-3-10-17)13-6-4-7-14(18)16(13)19/h4,6-7H,2-3,5,8-12H2,1H3.
What are the key properties of 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one?
1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 355.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chlorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 126803484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).