2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid

C18H13ClF5NO3S2 — CID 18453787

IUPAC2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(SC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C18H13ClF5NO3S2/c1-8-10(5-15(27)28)11-4-14(26)12(19)6-13(11)25(8)7-9-2-3-16(29-9)30-18(23,24)17(20,21)22/h2-4,6,26H,5,7H2,1H3,(H,27,28)
InChIKeyJYUPMSFKMHVFDK-UHFFFAOYSA-N
MW485.88 g/mol
LogP6.29
Rot. Bonds6

About 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid

2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid (PubChem CID 18453787) has the molecular formula C18H13ClF5NO3S2 and a molecular weight of 485.88 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
PubChem CID18453787
Molecular FormulaC18H13ClF5NO3S2
Molecular Weight485.88 g/mol
Exact Mass484.99
IUPAC Name2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(SC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C18H13ClF5NO3S2/c1-8-10(5-15(27)28)11-4-14(26)12(19)6-13(11)25(8)7-9-2-3-16(29-9)30-18(23,24)17(20,21)22/h2-4,6,26H,5,7H2,1H3,(H,27,28)
InChIKeyJYUPMSFKMHVFDK-UHFFFAOYSA-N
XLogP6.29
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.88
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid (CID 18453787) is 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(SC(F)(F)C(F)(F)F)s1.
What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The InChIKey is JYUPMSFKMHVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF5NO3S2/c1-8-10(5-15(27)28)11-4-14(26)12(19)6-13(11)25(8)7-9-2-3-16(29-9)30-18(23,24)17(20,21)22/h2-4,6,26H,5,7H2,1H3,(H,27,28).
What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 485.88 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).