4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

C26H23ClFNO4 — CID 156878697

IUPAC4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C(C)(C)CO)c(-c3ccc(C(=O)O)cc3)c3c(O)cc(Cl)cc32)ccc1F
InChIInChI=1S/C26H23ClFNO4/c1-14-10-18(8-9-19(14)28)29-20-11-17(27)12-21(31)23(20)22(24(29)26(2,3)13-30)15-4-6-16(7-5-15)25(32)33/h4-12,30-31H,13H2,1-3H3,(H,32,33)
InChIKeyYWULTDHBXIBSQR-UHFFFAOYSA-N
MW467.92 g/mol
LogP6.07
Rot. Bonds5

About 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (PubChem CID 156878697) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
PubChem CID156878697
Molecular FormulaC26H23ClFNO4
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC Name4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C(C)(C)CO)c(-c3ccc(C(=O)O)cc3)c3c(O)cc(Cl)cc32)ccc1F
InChIInChI=1S/C26H23ClFNO4/c1-14-10-18(8-9-19(14)28)29-20-11-17(27)12-21(31)23(20)22(24(29)26(2,3)13-30)15-4-6-16(7-5-15)25(32)33/h4-12,30-31H,13H2,1-3H3,(H,32,33)
InChIKeyYWULTDHBXIBSQR-UHFFFAOYSA-N
XLogP6.07
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (CID 156878697) is 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is Cc1cc(-n2c(C(C)(C)CO)c(-c3ccc(C(=O)O)cc3)c3c(O)cc(Cl)cc32)ccc1F.
What is the InChIKey of 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The InChIKey is YWULTDHBXIBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO4/c1-14-10-18(8-9-19(14)28)29-20-11-17(27)12-21(31)23(20)22(24(29)26(2,3)13-30)15-4-6-16(7-5-15)25(32)33/h4-12,30-31H,13H2,1-3H3,(H,32,33).
What are the key properties of 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid has a molecular weight of 467.92 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156878697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).