2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

C26H21ClFNO4 — CID 175876417

IUPAC2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc(Cl)cc(O)c12
InChIInChI=1S/C26H21ClFNO4/c27-16-13-21-24(22(30)14-16)23(19-3-1-2-4-20(19)26(31)32)25(15-9-11-33-12-10-15)29(21)18-7-5-17(28)6-8-18/h1-8,13-15,30H,9-12H2,(H,31,32)
InChIKeyLSHSLJBCNNTQRD-UHFFFAOYSA-N
MW465.91 g/mol
LogP6.39
Rot. Bonds4

About 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 175876417) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID175876417
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc(Cl)cc(O)c12
InChIInChI=1S/C26H21ClFNO4/c27-16-13-21-24(22(30)14-16)23(19-3-1-2-4-20(19)26(31)32)25(15-9-11-33-12-10-15)29(21)18-7-5-17(28)6-8-18/h1-8,13-15,30H,9-12H2,(H,31,32)
InChIKeyLSHSLJBCNNTQRD-UHFFFAOYSA-N
XLogP6.39
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 175876417) is 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is O=C(O)c1ccccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc(Cl)cc(O)c12.
What is the InChIKey of 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is LSHSLJBCNNTQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c27-16-13-21-24(22(30)14-16)23(19-3-1-2-4-20(19)26(31)32)25(15-9-11-33-12-10-15)29(21)18-7-5-17(28)6-8-18/h1-8,13-15,30H,9-12H2,(H,31,32).
What are the key properties of 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 465.91 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 175876417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).