2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid

C18H12ClF4NO5S — CID 18453768

IUPAC2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H12ClF4NO5S/c1-7-9(4-14(26)27)10-3-13(25)11(19)5-12(10)24(7)16(28)8-2-15(30-6-8)29-18(22,23)17(20)21/h2-3,5-6,17,25H,4H2,1H3,(H,26,27)
InChIKeyBFEDUAZRPHHTGX-UHFFFAOYSA-N
MW465.81 g/mol
LogP4.92
Rot. Bonds6

About 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid

2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid (PubChem CID 18453768) has the molecular formula C18H12ClF4NO5S and a molecular weight of 465.81 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
PubChem CID18453768
Molecular FormulaC18H12ClF4NO5S
Molecular Weight465.81 g/mol
Exact Mass465.01
IUPAC Name2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H12ClF4NO5S/c1-7-9(4-14(26)27)10-3-13(25)11(19)5-12(10)24(7)16(28)8-2-15(30-6-8)29-18(22,23)17(20)21/h2-3,5-6,17,25H,4H2,1H3,(H,26,27)
InChIKeyBFEDUAZRPHHTGX-UHFFFAOYSA-N
XLogP4.92
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.81
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid (CID 18453768) is 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
The InChIKey is BFEDUAZRPHHTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4NO5S/c1-7-9(4-14(26)27)10-3-13(25)11(19)5-12(10)24(7)16(28)8-2-15(30-6-8)29-18(22,23)17(20)21/h2-3,5-6,17,25H,4H2,1H3,(H,26,27).
What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid has a molecular weight of 465.81 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).