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

C23H24FNO4 — CID 166778899

IUPAC3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid
SMILESCC1(C)COC(C)(CCC(=O)O)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C23H24FNO4/c1-22(2)13-29-23(3,12-11-18(27)28)20-19-16(5-4-6-17(19)26)25(21(20)22)15-9-7-14(24)8-10-15/h4-10,26H,11-13H2,1-3H3,(H,27,28)
InChIKeyIHNGEIKIVYRJCU-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.86
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid (PubChem CID 166778899) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid
PubChem CID166778899
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid
SMILESCC1(C)COC(C)(CCC(=O)O)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C23H24FNO4/c1-22(2)13-29-23(3,12-11-18(27)28)20-19-16(5-4-6-17(19)26)25(21(20)22)15-9-7-14(24)8-10-15/h4-10,26H,11-13H2,1-3H3,(H,27,28)
InChIKeyIHNGEIKIVYRJCU-UHFFFAOYSA-N
XLogP4.86
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid (CID 166778899) is 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid is CC1(C)COC(C)(CCC(=O)O)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21.
What is the InChIKey of 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid?
The InChIKey is IHNGEIKIVYRJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-22(2)13-29-23(3,12-11-18(27)28)20-19-16(5-4-6-17(19)26)25(21(20)22)15-9-7-14(24)8-10-15/h4-10,26H,11-13H2,1-3H3,(H,27,28).
What are the key properties of 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid?
3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid is sourced from PubChem (CID 166778899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).