1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole

C18H19NO5S — CID 16884264

IUPAC1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole
SMILESO=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCc2ccccc21
InChIInChI=1S/C18H19NO5S/c20-25(21,19-9-8-14-4-1-2-5-16(14)19)11-3-10-22-15-6-7-17-18(12-15)24-13-23-17/h1-2,4-7,12H,3,8-11,13H2
InChIKeyHCTFMFHONKNKPY-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.58
Rot. Bonds6

About 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole

1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole (PubChem CID 16884264) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole
PubChem CID16884264
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole
SMILESO=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCc2ccccc21
InChIInChI=1S/C18H19NO5S/c20-25(21,19-9-8-14-4-1-2-5-16(14)19)11-3-10-22-15-6-7-17-18(12-15)24-13-23-17/h1-2,4-7,12H,3,8-11,13H2
InChIKeyHCTFMFHONKNKPY-UHFFFAOYSA-N
XLogP2.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole (CID 16884264) is 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole is O=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCc2ccccc21.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole?
The InChIKey is HCTFMFHONKNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-25(21,19-9-8-14-4-1-2-5-16(14)19)11-3-10-22-15-6-7-17-18(12-15)24-13-23-17/h1-2,4-7,12H,3,8-11,13H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole?
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole has a molecular weight of 361.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-2,3-dihydroindole is sourced from PubChem (CID 16884264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).