5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid

C25H22FNO4S — CID 166778889

IUPAC5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid
SMILESCC1(C)COC(C)(c2ccc(C(=O)O)s2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C25H22FNO4S/c1-24(2)13-31-25(3,19-12-11-18(32-19)23(29)30)21-20-16(5-4-6-17(20)28)27(22(21)24)15-9-7-14(26)8-10-15/h4-12,28H,13H2,1-3H3,(H,29,30)
InChIKeyBIGPCQXTFXQWNK-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.81
Rot. Bonds3

About 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid

5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 166778889) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid
PubChem CID166778889
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid
SMILESCC1(C)COC(C)(c2ccc(C(=O)O)s2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C25H22FNO4S/c1-24(2)13-31-25(3,19-12-11-18(32-19)23(29)30)21-20-16(5-4-6-17(20)28)27(22(21)24)15-9-7-14(26)8-10-15/h4-12,28H,13H2,1-3H3,(H,29,30)
InChIKeyBIGPCQXTFXQWNK-UHFFFAOYSA-N
XLogP5.81
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid (CID 166778889) is 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid is CC1(C)COC(C)(c2ccc(C(=O)O)s2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21.
What is the InChIKey of 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is BIGPCQXTFXQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-24(2)13-31-25(3,19-12-11-18(32-19)23(29)30)21-20-16(5-4-6-17(20)28)27(22(21)24)15-9-7-14(26)8-10-15/h4-12,28H,13H2,1-3H3,(H,29,30).
What are the key properties of 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid?
5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166778889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).