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

C24H20FNO4S2 — CID 10276868

IUPAC2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc3ccccc3c1)c1n2CCC1CC(=O)O
InChIInChI=1S/C24H20FNO4S2/c1-32(29,30)20-13-17(25)12-19-22(20)24(23-16(11-21(27)28)8-9-26(19)23)31-18-7-6-14-4-2-3-5-15(14)10-18/h2-7,10,12-13,16H,8-9,11H2,1H3,(H,27,28)
InChIKeyCZNQQZQVEALVEH-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.45
Rot. Bonds5

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

2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid (PubChem CID 10276868) has the molecular formula C24H20FNO4S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid
PubChem CID10276868
Molecular FormulaC24H20FNO4S2
Molecular Weight469.56 g/mol
Exact Mass469.08
IUPAC Name2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc3ccccc3c1)c1n2CCC1CC(=O)O
InChIInChI=1S/C24H20FNO4S2/c1-32(29,30)20-13-17(25)12-19-22(20)24(23-16(11-21(27)28)8-9-26(19)23)31-18-7-6-14-4-2-3-5-15(14)10-18/h2-7,10,12-13,16H,8-9,11H2,1H3,(H,27,28)
InChIKeyCZNQQZQVEALVEH-UHFFFAOYSA-N
XLogP5.45
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid (CID 10276868) is 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid is CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc3ccccc3c1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid?
The InChIKey is CZNQQZQVEALVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4S2/c1-32(29,30)20-13-17(25)12-19-22(20)24(23-16(11-21(27)28)8-9-26(19)23)31-18-7-6-14-4-2-3-5-15(14)10-18/h2-7,10,12-13,16H,8-9,11H2,1H3,(H,27,28).
What are the key properties of 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid?
2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid has a molecular weight of 469.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid is sourced from PubChem (CID 10276868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).