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

C20H17ClFNO4S2 — CID 10204462

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C20H17ClFNO4S2/c1-29(26,27)16-10-13(22)9-15-18(16)20(28-14-4-2-12(21)3-5-14)19-11(8-17(24)25)6-7-23(15)19/h2-5,9-11H,6-8H2,1H3,(H,24,25)
InChIKeyVLNHDFGBHPLYER-UHFFFAOYSA-N
MW453.94 g/mol
LogP4.95
Rot. Bonds5

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10204462) has the molecular formula C20H17ClFNO4S2 and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10204462
Molecular FormulaC20H17ClFNO4S2
Molecular Weight453.94 g/mol
Exact Mass453.03
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C20H17ClFNO4S2/c1-29(26,27)16-10-13(22)9-15-18(16)20(28-14-4-2-12(21)3-5-14)19-11(8-17(24)25)6-7-23(15)19/h2-5,9-11H,6-8H2,1H3,(H,24,25)
InChIKeyVLNHDFGBHPLYER-UHFFFAOYSA-N
XLogP4.95
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 54.95
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-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10204462) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is VLNHDFGBHPLYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4S2/c1-29(26,27)16-10-13(22)9-15-18(16)20(28-14-4-2-12(21)3-5-14)19-11(8-17(24)25)6-7-23(15)19/h2-5,9-11H,6-8H2,1H3,(H,24,25).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 453.94 g/mol, XLogP of 4.95, 5 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-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10204462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).