2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid

C19H16F5NO4S — CID 18453965

IUPAC2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3ccc(OC(F)(F)C(F)F)s3)c2cc1F
InChIInChI=1S/C19H16F5NO4S/c1-9-11(6-16(26)27)12-5-15(28-2)13(20)7-14(12)25(9)8-10-3-4-17(30-10)29-19(23,24)18(21)22/h3-5,7,18H,6,8H2,1-2H3,(H,26,27)
InChIKeyAICIZUNVCMBWKY-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.07
Rot. Bonds8

About 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid

2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid (PubChem CID 18453965) has the molecular formula C19H16F5NO4S and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid
PubChem CID18453965
Molecular FormulaC19H16F5NO4S
Molecular Weight449.40 g/mol
Exact Mass449.07
IUPAC Name2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3ccc(OC(F)(F)C(F)F)s3)c2cc1F
InChIInChI=1S/C19H16F5NO4S/c1-9-11(6-16(26)27)12-5-15(28-2)13(20)7-14(12)25(9)8-10-3-4-17(30-10)29-19(23,24)18(21)22/h3-5,7,18H,6,8H2,1-2H3,(H,26,27)
InChIKeyAICIZUNVCMBWKY-UHFFFAOYSA-N
XLogP5.07
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid (CID 18453965) is 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(Cc3ccc(OC(F)(F)C(F)F)s3)c2cc1F.
What is the InChIKey of 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
The InChIKey is AICIZUNVCMBWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO4S/c1-9-11(6-16(26)27)12-5-15(28-2)13(20)7-14(12)25(9)8-10-3-4-17(30-10)29-19(23,24)18(21)22/h3-5,7,18H,6,8H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid?
2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 449.40 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-methoxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-2-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).