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

C22H21ClFNO2S2 — CID 10297616

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCSC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C22H21ClFNO2S2/c1-12(28-2)17-10-15(24)11-18-20(17)22(29-16-5-3-14(23)4-6-16)21-13(9-19(26)27)7-8-25(18)21/h3-6,10-13H,7-9H2,1-2H3,(H,26,27)
InChIKeyCQWJBYHLQGBKRX-UHFFFAOYSA-N
MW450.00 g/mol
LogP6.97
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10297616) has the molecular formula C22H21ClFNO2S2 and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10297616
Molecular FormulaC22H21ClFNO2S2
Molecular Weight450.00 g/mol
Exact Mass449.07
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCSC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C22H21ClFNO2S2/c1-12(28-2)17-10-15(24)11-18-20(17)22(29-16-5-3-14(23)4-6-16)21-13(9-19(26)27)7-8-25(18)21/h3-6,10-13H,7-9H2,1-2H3,(H,26,27)
InChIKeyCQWJBYHLQGBKRX-UHFFFAOYSA-N
XLogP6.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 56.97
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)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-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-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10297616) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-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-(1-methylsulfanylethyl)-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-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CSC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is CQWJBYHLQGBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2S2/c1-12(28-2)17-10-15(24)11-18-20(17)22(29-16-5-3-14(23)4-6-16)21-13(9-19(26)27)7-8-25(18)21/h3-6,10-13H,7-9H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 450.00 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylsulfanylethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10297616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).