1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole

C31H41F2NO3S — CID 158080506

IUPAC1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole
SMILESCC1CCC=C2C1CCN2c1cccc(S(=O)(=O)c2cccc(OCCCCCCCCCC(F)F)c2)c1
InChIInChI=1S/C31H41F2NO3S/c1-24-12-9-17-30-29(24)19-20-34(30)25-13-10-15-27(22-25)38(35,36)28-16-11-14-26(23-28)37-21-8-6-4-2-3-5-7-18-31(32)33/h10-11,13-17,22-24,29,31H,2-9,12,18-21H2,1H3
InChIKeyDSYTVRXABPQWIU-UHFFFAOYSA-N
MW545.74 g/mol
LogP8.42
Rot. Bonds14

About 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole

1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole (PubChem CID 158080506) has the molecular formula C31H41F2NO3S and a molecular weight of 545.74 g/mol. Its IUPAC name is 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole.

Molecular Properties

Compound Name1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole
PubChem CID158080506
Molecular FormulaC31H41F2NO3S
Molecular Weight545.74 g/mol
Exact Mass545.28
IUPAC Name1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole
SMILESCC1CCC=C2C1CCN2c1cccc(S(=O)(=O)c2cccc(OCCCCCCCCCC(F)F)c2)c1
InChIInChI=1S/C31H41F2NO3S/c1-24-12-9-17-30-29(24)19-20-34(30)25-13-10-15-27(22-25)38(35,36)28-16-11-14-26(23-28)37-21-8-6-4-2-3-5-7-18-31(32)33/h10-11,13-17,22-24,29,31H,2-9,12,18-21H2,1H3
InChIKeyDSYTVRXABPQWIU-UHFFFAOYSA-N
XLogP8.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole?
The IUPAC name of 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole (CID 158080506) is 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole.
What is the SMILES notation for 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole?
The canonical SMILES for 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole is CC1CCC=C2C1CCN2c1cccc(S(=O)(=O)c2cccc(OCCCCCCCCCC(F)F)c2)c1.
What is the InChIKey of 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole?
The InChIKey is DSYTVRXABPQWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2NO3S/c1-24-12-9-17-30-29(24)19-20-34(30)25-13-10-15-27(22-25)38(35,36)28-16-11-14-26(23-28)37-21-8-6-4-2-3-5-7-18-31(32)33/h10-11,13-17,22-24,29,31H,2-9,12,18-21H2,1H3.
What are the key properties of 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole?
1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole has a molecular weight of 545.74 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(10,10-difluorodecoxy)phenyl]sulfonylphenyl]-4-methyl-2,3,3a,4,5,6-hexahydroindole is sourced from PubChem (CID 158080506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).