ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate

C24H25FN2O3S — CID 46379091

IUPACethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cc2c(Sc3cccc(F)c3)[nH]c3ccccc23)C1
InChIInChI=1S/C24H25FN2O3S/c1-2-30-24(29)16-7-6-12-27(15-16)22(28)14-20-19-10-3-4-11-21(19)26-23(20)31-18-9-5-8-17(25)13-18/h3-5,8-11,13,16,26H,2,6-7,12,14-15H2,1H3
InChIKeyAEERDVIMGIKAAV-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.80
Rot. Bonds6

About ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 46379091) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
PubChem CID46379091
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Nameethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cc2c(Sc3cccc(F)c3)[nH]c3ccccc23)C1
InChIInChI=1S/C24H25FN2O3S/c1-2-30-24(29)16-7-6-12-27(15-16)22(28)14-20-19-10-3-4-11-21(19)26-23(20)31-18-9-5-8-17(25)13-18/h3-5,8-11,13,16,26H,2,6-7,12,14-15H2,1H3
InChIKeyAEERDVIMGIKAAV-UHFFFAOYSA-N
XLogP4.80
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
CID 92880499
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl (3R)-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 94117544
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate (CID 46379091) is ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cc2c(Sc3cccc(F)c3)[nH]c3ccccc23)C1.
What is the InChIKey of ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is AEERDVIMGIKAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-2-30-24(29)16-7-6-12-27(15-16)22(28)14-20-19-10-3-4-11-21(19)26-23(20)31-18-9-5-8-17(25)13-18/h3-5,8-11,13,16,26H,2,6-7,12,14-15H2,1H3.
What are the key properties of ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 46379091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).