2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C21H21FN2OS — CID 4672879

IUPAC2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C21H21FN2OS/c22-17-9-7-16(8-10-17)13-24-14-20(18-5-1-2-6-19(18)24)26-15-21(25)23-11-3-4-12-23/h1-2,5-10,14H,3-4,11-13,15H2
InChIKeyGJQOVWNXIWUCOO-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.54
Rot. Bonds5

About 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 4672879) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID4672879
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C21H21FN2OS/c22-17-9-7-16(8-10-17)13-24-14-20(18-5-1-2-6-19(18)24)26-15-21(25)23-11-3-4-12-23/h1-2,5-10,14H,3-4,11-13,15H2
InChIKeyGJQOVWNXIWUCOO-UHFFFAOYSA-N
XLogP4.54
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 4672879) is 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCC1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GJQOVWNXIWUCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c22-17-9-7-16(8-10-17)13-24-14-20(18-5-1-2-6-19(18)24)26-15-21(25)23-11-3-4-12-23/h1-2,5-10,14H,3-4,11-13,15H2.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 368.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4672879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).