7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole

C13H15FN2S — CID 171810319

IUPAC7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole
SMILESCc1cc(F)c2[nH]c(SN3CCCC3)cc2c1
InChIInChI=1S/C13H15FN2S/c1-9-6-10-8-12(15-13(10)11(14)7-9)17-16-4-2-3-5-16/h6-8,15H,2-5H2,1H3
InChIKeyXEOSQMJJDVSMKB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.72
Rot. Bonds2

About 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole

7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole (PubChem CID 171810319) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole.

Molecular Properties

Compound Name7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole
PubChem CID171810319
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole
SMILESCc1cc(F)c2[nH]c(SN3CCCC3)cc2c1
InChIInChI=1S/C13H15FN2S/c1-9-6-10-8-12(15-13(10)11(14)7-9)17-16-4-2-3-5-16/h6-8,15H,2-5H2,1H3
InChIKeyXEOSQMJJDVSMKB-UHFFFAOYSA-N
XLogP3.72
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole?
The IUPAC name of 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole (CID 171810319) is 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole.
What is the SMILES notation for 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole?
The canonical SMILES for 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole is Cc1cc(F)c2[nH]c(SN3CCCC3)cc2c1.
What is the InChIKey of 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole?
The InChIKey is XEOSQMJJDVSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-9-6-10-8-12(15-13(10)11(14)7-9)17-16-4-2-3-5-16/h6-8,15H,2-5H2,1H3.
What are the key properties of 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole?
7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole has a molecular weight of 250.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-2-pyrrolidin-1-ylsulfanyl-1H-indole is sourced from PubChem (CID 171810319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).