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

C22H19ClFNO2S — CID 10136631

IUPAC2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C3CC3)cc(F)cc12
InChIInChI=1S/C22H19ClFNO2S/c23-14-3-5-16(6-4-14)28-22-20-17(12-1-2-12)10-15(24)11-18(20)25-8-7-13(21(22)25)9-19(26)27/h3-6,10-13H,1-2,7-9H2,(H,26,27)
InChIKeyMZGKUPAFPZOGKG-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.42
Rot. Bonds5

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

2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10136631) has the molecular formula C22H19ClFNO2S and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10136631
Molecular FormulaC22H19ClFNO2S
Molecular Weight415.92 g/mol
Exact Mass415.08
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C3CC3)cc(F)cc12
InChIInChI=1S/C22H19ClFNO2S/c23-14-3-5-16(6-4-14)28-22-20-17(12-1-2-12)10-15(24)11-18(20)25-8-7-13(21(22)25)9-19(26)27/h3-6,10-13H,1-2,7-9H2,(H,26,27)
InChIKeyMZGKUPAFPZOGKG-UHFFFAOYSA-N
XLogP6.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.42
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-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10136631) is 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is O=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C3CC3)cc(F)cc12.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is MZGKUPAFPZOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO2S/c23-14-3-5-16(6-4-14)28-22-20-17(12-1-2-12)10-15(24)11-18(20)25-8-7-13(21(22)25)9-19(26)27/h3-6,10-13H,1-2,7-9H2,(H,26,27).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 415.92 g/mol, XLogP of 6.42, 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-5-cyclopropyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10136631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).