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

C22H21ClFNO2S — CID 10136760

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C22H21ClFNO2S/c1-12(2)17-10-15(24)11-18-20(17)22(28-16-5-3-14(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)
InChIKeyDOSUNTLXOHFGFH-UHFFFAOYSA-N
MW417.93 g/mol
LogP6.67
Rot. Bonds5

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10136760) has the molecular formula C22H21ClFNO2S and a molecular weight of 417.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10136760
Molecular FormulaC22H21ClFNO2S
Molecular Weight417.93 g/mol
Exact Mass417.10
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C22H21ClFNO2S/c1-12(2)17-10-15(24)11-18-20(17)22(28-16-5-3-14(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)
InChIKeyDOSUNTLXOHFGFH-UHFFFAOYSA-N
XLogP6.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-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-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10136760) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is DOSUNTLXOHFGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2S/c1-12(2)17-10-15(24)11-18-20(17)22(28-16-5-3-14(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-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 417.93 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10136760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).