1-(4-chlorobutylsulfonyl)-2,3-dihydroindole

C12H16ClNO2S — CID 28704649

IUPAC1-(4-chlorobutylsulfonyl)-2,3-dihydroindole
SMILESO=S(=O)(CCCCCl)N1CCc2ccccc21
InChIInChI=1S/C12H16ClNO2S/c13-8-3-4-10-17(15,16)14-9-7-11-5-1-2-6-12(11)14/h1-2,5-6H,3-4,7-10H2
InChIKeyJGPDGJWERVQRBX-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.40
Rot. Bonds5

About 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole

1-(4-chlorobutylsulfonyl)-2,3-dihydroindole (PubChem CID 28704649) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-2,3-dihydroindole
PubChem CID28704649
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Name1-(4-chlorobutylsulfonyl)-2,3-dihydroindole
SMILESO=S(=O)(CCCCCl)N1CCc2ccccc21
InChIInChI=1S/C12H16ClNO2S/c13-8-3-4-10-17(15,16)14-9-7-11-5-1-2-6-12(11)14/h1-2,5-6H,3-4,7-10H2
InChIKeyJGPDGJWERVQRBX-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxyethylsulfonyl)-2,3-dihydroindole
CID 56764845
1-[3-(4-methylpiperidin-1-yl)propylsulfonyl]-2,3-dihydroindole
CID 22058070
1-[2-(azetidin-3-yl)ethylsulfonyl]-2,3-dihydroindole
CID 115049579
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfonyl]-2,3-dihydroindole
CID 22058044
1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
CID 116815081
N-(4-chlorophenyl)-3-(2,3-dihydroindol-1-ylsulfonyl)propanamide
CID 110343101
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)propan-1-one
CID 110342860
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]octanamide
CID 55662696
1-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole
CID 110705798
3-chloro-N-[3-(2,3-dihydroindol-1-yl)propyl]propane-1-sulfonamide
CID 61248393
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole (CID 28704649) is 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole is O=S(=O)(CCCCCl)N1CCc2ccccc21.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole?
The InChIKey is JGPDGJWERVQRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-8-3-4-10-17(15,16)14-9-7-11-5-1-2-6-12(11)14/h1-2,5-6H,3-4,7-10H2.
What are the key properties of 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole?
1-(4-chlorobutylsulfonyl)-2,3-dihydroindole has a molecular weight of 273.79 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-2,3-dihydroindole is sourced from PubChem (CID 28704649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).