5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde

C13H15ClN2OS — CID 146176969

IUPAC5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde
SMILESO=CN1CCc2cc(Cl)c(SN3CCCC3)cc21
InChIInChI=1S/C13H15ClN2OS/c14-11-7-10-3-6-15(9-17)12(10)8-13(11)18-16-4-1-2-5-16/h7-9H,1-6H2
InChIKeyARUZSIBWBIQYJH-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.96
Rot. Bonds3

About 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde

5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde (PubChem CID 146176969) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde
PubChem CID146176969
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde
SMILESO=CN1CCc2cc(Cl)c(SN3CCCC3)cc21
InChIInChI=1S/C13H15ClN2OS/c14-11-7-10-3-6-15(9-17)12(10)8-13(11)18-16-4-1-2-5-16/h7-9H,1-6H2
InChIKeyARUZSIBWBIQYJH-UHFFFAOYSA-N
XLogP2.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde?
The IUPAC name of 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde (CID 146176969) is 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde?
The canonical SMILES for 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde is O=CN1CCc2cc(Cl)c(SN3CCCC3)cc21.
What is the InChIKey of 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde?
The InChIKey is ARUZSIBWBIQYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-11-7-10-3-6-15(9-17)12(10)8-13(11)18-16-4-1-2-5-16/h7-9H,1-6H2.
What are the key properties of 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde?
5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 282.80 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-pyrrolidin-1-ylsulfanyl-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 146176969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).