2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid

C26H30F2N2O2S — CID 24937215

IUPAC2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1CC(=O)O
InChIInChI=1S/C26H30F2N2O2S/c1-2-23-26(22-9-6-20(28)16-24(22)30(23)17-25(31)32)18-10-13-29(14-11-18)12-3-15-33-21-7-4-19(27)5-8-21/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,31,32)
InChIKeyMPXYNWUUGMMVRW-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.93
Rot. Bonds9

About 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid

2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 24937215) has the molecular formula C26H30F2N2O2S and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid
PubChem CID24937215
Molecular FormulaC26H30F2N2O2S
Molecular Weight472.60 g/mol
Exact Mass472.20
IUPAC Name2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1CC(=O)O
InChIInChI=1S/C26H30F2N2O2S/c1-2-23-26(22-9-6-20(28)16-24(22)30(23)17-25(31)32)18-10-13-29(14-11-18)12-3-15-33-21-7-4-19(27)5-8-21/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,31,32)
InChIKeyMPXYNWUUGMMVRW-UHFFFAOYSA-N
XLogP5.93
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

OC-000459
CID 11462174
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2-[[1-(Phenylmethyl)-1H-indol-3-yl]thio]acetic acid
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2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2,5-Dimethyl-3-[[4-(methylsulfonyl)phenyl]thio]-1h-indole-1-acetic acid
CID 10023245
2-[3-(4-Chlorophenyl)sulfanyl-5-fluoro-2,4-dimethylindol-1-yl]acetic acid
CID 10473927
2-[5-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid
CID 11176300
2-[3-(1,3-Benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 11187351
2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid (CID 24937215) is 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1CC(=O)O.
What is the InChIKey of 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid?
The InChIKey is MPXYNWUUGMMVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O2S/c1-2-23-26(22-9-6-20(28)16-24(22)30(23)17-25(31)32)18-10-13-29(14-11-18)12-3-15-33-21-7-4-19(27)5-8-21/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,31,32).
What are the key properties of 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid?
2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 472.60 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 24937215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).