2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid

C19H16FNO2S — CID 172609551

IUPAC2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2[nH]c(-c3ccc(C4CC4)c(F)c3)cc2c1
InChIInChI=1S/C19H16FNO2S/c20-16-8-12(3-5-15(16)11-1-2-11)18-9-13-7-14(24-10-19(22)23)4-6-17(13)21-18/h3-9,11,21H,1-2,10H2,(H,22,23)
InChIKeyVXAZPDIJMOACAI-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.03
Rot. Bonds5

About 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid

2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid (PubChem CID 172609551) has the molecular formula C19H16FNO2S and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid
PubChem CID172609551
Molecular FormulaC19H16FNO2S
Molecular Weight341.41 g/mol
Exact Mass341.09
IUPAC Name2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2[nH]c(-c3ccc(C4CC4)c(F)c3)cc2c1
InChIInChI=1S/C19H16FNO2S/c20-16-8-12(3-5-15(16)11-1-2-11)18-9-13-7-14(24-10-19(22)23)4-6-17(13)21-18/h3-9,11,21H,1-2,10H2,(H,22,23)
InChIKeyVXAZPDIJMOACAI-UHFFFAOYSA-N
XLogP5.03
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid (CID 172609551) is 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1ccc2[nH]c(-c3ccc(C4CC4)c(F)c3)cc2c1.
What is the InChIKey of 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid?
The InChIKey is VXAZPDIJMOACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S/c20-16-8-12(3-5-15(16)11-1-2-11)18-9-13-7-14(24-10-19(22)23)4-6-17(13)21-18/h3-9,11,21H,1-2,10H2,(H,22,23).
What are the key properties of 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid?
2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 172609551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).