3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole

C19H19F2NO3S — CID 155927413

IUPAC3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole
SMILESCOC(CC(F)F)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C19H19F2NO3S/c1-13-7-9-14(10-8-13)26(23,24)22-12-16(18(25-2)11-19(20)21)15-5-3-4-6-17(15)22/h3-10,12,18-19H,11H2,1-2H3
InChIKeyQVDFLAYHUZQLLQ-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.53
Rot. Bonds6

About 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole

3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 155927413) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID155927413
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole
SMILESCOC(CC(F)F)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C19H19F2NO3S/c1-13-7-9-14(10-8-13)26(23,24)22-12-16(18(25-2)11-19(20)21)15-5-3-4-6-17(15)22/h3-10,12,18-19H,11H2,1-2H3
InChIKeyQVDFLAYHUZQLLQ-UHFFFAOYSA-N
XLogP4.53
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1''-{4-[1-(4-methylphenylsulfonyl)-1H-3-indolyl]butyl}spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10255916
1''-[4-(1-methylsulfonyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10365874
1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 90654976
{2-[5-Methoxy-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9907512
[5-Methoxy-1-(toluene-4-sulfonyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-yl]-dimethyl-amine
CID 11003533
N-(4-{1-[1-(2-Methoxyethyl)-1H-pyrrol-2-yl]-2,2,2-trifluoro-1-methoxyethyl}-phenyl)-N-methyl-benzenesulfonamide
CID 22042635
7-(4-Fluorophenyl)-1-(4-methoxyphenyl)sulfonylindole
CID 66757291
3-[(4-Methylpiperazin-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
CID 137633644
2-(4-methoxy-1-(phenylsulfonyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44420491
2-(1-(4-methoxyphenylsulfonyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44438720
N,N-dimethyl-2-(1-(4-(trifluoromethyl)phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 44438722
(1-tosyl-1H-indol-3-yl)methanol
CID 839263

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole (CID 155927413) is 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole is COC(CC(F)F)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is QVDFLAYHUZQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-13-7-9-14(10-8-13)26(23,24)22-12-16(18(25-2)11-19(20)21)15-5-3-4-6-17(15)22/h3-10,12,18-19H,11H2,1-2H3.
What are the key properties of 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole?
3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 379.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 155927413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).