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

C21H19ClFNO3S — CID 10112823

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C21H19ClFNO3S/c1-11(25)16-9-14(23)10-17-19(16)21(28-15-4-2-13(22)3-5-15)20-12(8-18(26)27)6-7-24(17)20/h2-5,9-12,25H,6-8H2,1H3,(H,26,27)
InChIKeyIOOHYRULMOUFEG-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.60
Rot. Bonds5

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10112823) has the molecular formula C21H19ClFNO3S and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-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-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10112823
Molecular FormulaC21H19ClFNO3S
Molecular Weight419.91 g/mol
Exact Mass419.08
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C21H19ClFNO3S/c1-11(25)16-9-14(23)10-17-19(16)21(28-15-4-2-13(22)3-5-15)20-12(8-18(26)27)6-7-24(17)20/h2-5,9-12,25H,6-8H2,1H3,(H,26,27)
InChIKeyIOOHYRULMOUFEG-UHFFFAOYSA-N
XLogP5.60
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
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-hydroxyethyl)-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-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10112823) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CC(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is IOOHYRULMOUFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3S/c1-11(25)16-9-14(23)10-17-19(16)21(28-15-4-2-13(22)3-5-15)20-12(8-18(26)27)6-7-24(17)20/h2-5,9-12,25H,6-8H2,1H3,(H,26,27).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 419.91 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 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-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10112823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).