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

C21H19ClFNO4S — CID 10181442

IUPAC2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C21H19ClFNO4S/c1-29(27,28)18-11-15(23)10-17-20(18)16(8-12-2-4-14(22)5-3-12)21-13(9-19(25)26)6-7-24(17)21/h2-5,10-11,13H,6-9H2,1H3,(H,25,26)
InChIKeyCEIPVEDFIAIWGF-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.39
Rot. Bonds5

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

2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10181442) has the molecular formula C21H19ClFNO4S and a molecular weight of 435.90 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10181442
Molecular FormulaC21H19ClFNO4S
Molecular Weight435.90 g/mol
Exact Mass435.07
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C21H19ClFNO4S/c1-29(27,28)18-11-15(23)10-17-20(18)16(8-12-2-4-14(22)5-3-12)21-13(9-19(25)26)6-7-24(17)21/h2-5,10-11,13H,6-9H2,1H3,(H,25,26)
InChIKeyCEIPVEDFIAIWGF-UHFFFAOYSA-N
XLogP4.39
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-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)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10181442) is 2-[4-[(4-chlorophenyl)methyl]-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)methyl]-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)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is CEIPVEDFIAIWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-11-15(23)10-17-20(18)16(8-12-2-4-14(22)5-3-12)21-13(9-19(25)26)6-7-24(17)21/h2-5,10-11,13H,6-9H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 435.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10181442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).