2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid

C27H24FNO4 — CID 175876418

IUPAC2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid
SMILESCC(c1c(-c2ccccc2C(=O)O)c2c(O)cccc2n1-c1ccc(F)cc1)C1CCOC1
InChIInChI=1S/C27H24FNO4/c1-16(17-13-14-33-15-17)26-24(20-5-2-3-6-21(20)27(31)32)25-22(7-4-8-23(25)30)29(26)19-11-9-18(28)10-12-19/h2-12,16-17,30H,13-15H2,1H3,(H,31,32)
InChIKeyJDXGSZADQASMQA-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.98
Rot. Bonds5

About 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid

2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid (PubChem CID 175876418) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid
PubChem CID175876418
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid
SMILESCC(c1c(-c2ccccc2C(=O)O)c2c(O)cccc2n1-c1ccc(F)cc1)C1CCOC1
InChIInChI=1S/C27H24FNO4/c1-16(17-13-14-33-15-17)26-24(20-5-2-3-6-21(20)27(31)32)25-22(7-4-8-23(25)30)29(26)19-11-9-18(28)10-12-19/h2-12,16-17,30H,13-15H2,1H3,(H,31,32)
InChIKeyJDXGSZADQASMQA-UHFFFAOYSA-N
XLogP5.98
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid (CID 175876418) is 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid is CC(c1c(-c2ccccc2C(=O)O)c2c(O)cccc2n1-c1ccc(F)cc1)C1CCOC1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid?
The InChIKey is JDXGSZADQASMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-16(17-13-14-33-15-17)26-24(20-5-2-3-6-21(20)27(31)32)25-22(7-4-8-23(25)30)29(26)19-11-9-18(28)10-12-19/h2-12,16-17,30H,13-15H2,1H3,(H,31,32).
What are the key properties of 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid?
2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid has a molecular weight of 445.49 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid is sourced from PubChem (CID 175876418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).