4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid

C26H21FN2O3 — CID 156877472

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O3/c1-26(2,13-14-28)24-23(16-3-5-17(6-4-16)25(31)32)21-15-20(30)11-12-22(21)29(24)19-9-7-18(27)8-10-19/h3-12,15,30H,13H2,1-2H3,(H,31,32)
InChIKeySWNQQCNRQQDBKR-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.03
Rot. Bonds5

About 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid (PubChem CID 156877472) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid
PubChem CID156877472
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O3/c1-26(2,13-14-28)24-23(16-3-5-17(6-4-16)25(31)32)21-15-20(30)11-12-22(21)29(24)19-9-7-18(27)8-10-19/h3-12,15,30H,13H2,1-2H3,(H,31,32)
InChIKeySWNQQCNRQQDBKR-UHFFFAOYSA-N
XLogP6.03
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid (CID 156877472) is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid?
The InChIKey is SWNQQCNRQQDBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-26(2,13-14-28)24-23(16-3-5-17(6-4-16)25(31)32)21-15-20(30)11-12-22(21)29(24)19-9-7-18(27)8-10-19/h3-12,15,30H,13H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid has a molecular weight of 428.46 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5-hydroxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).