2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C21H19ClFNO4S2 — CID 10162132

IUPAC2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C21H19ClFNO4S2/c1-2-30(27,28)17-11-14(23)10-16-19(17)21(29-15-5-3-13(22)4-6-15)20-12(9-18(25)26)7-8-24(16)20/h3-6,10-12H,2,7-9H2,1H3,(H,25,26)
InChIKeyJCIZCXSQEPUPAQ-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10162132) has the molecular formula C21H19ClFNO4S2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10162132
Molecular FormulaC21H19ClFNO4S2
Molecular Weight467.97 g/mol
Exact Mass467.04
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C21H19ClFNO4S2/c1-2-30(27,28)17-11-14(23)10-16-19(17)21(29-15-5-3-13(22)4-6-15)20-12(9-18(25)26)7-8-24(16)20/h3-6,10-12H,2,7-9H2,1H3,(H,25,26)
InChIKeyJCIZCXSQEPUPAQ-UHFFFAOYSA-N
XLogP5.34
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10162132) is 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is JCIZCXSQEPUPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4S2/c1-2-30(27,28)17-11-14(23)10-16-19(17)21(29-15-5-3-13(22)4-6-15)20-12(9-18(25)26)7-8-24(16)20/h3-6,10-12H,2,7-9H2,1H3,(H,25,26).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 467.97 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10162132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).