4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

C26H23ClFNO4 — CID 156877330

IUPAC4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)c(Cl)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H23ClFNO4/c1-26(2,14-33-3)24-23(15-4-6-16(7-5-15)25(31)32)19-12-22(30)20(27)13-21(19)29(24)18-10-8-17(28)9-11-18/h4-13,30H,14H2,1-3H3,(H,31,32)
InChIKeyDCQIUPDJRUKRFQ-UHFFFAOYSA-N
MW467.92 g/mol
LogP6.42
Rot. Bonds6

About 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (PubChem CID 156877330) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
PubChem CID156877330
Molecular FormulaC26H23ClFNO4
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC Name4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)c(Cl)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H23ClFNO4/c1-26(2,14-33-3)24-23(15-4-6-16(7-5-15)25(31)32)19-12-22(30)20(27)13-21(19)29(24)18-10-8-17(28)9-11-18/h4-13,30H,14H2,1-3H3,(H,31,32)
InChIKeyDCQIUPDJRUKRFQ-UHFFFAOYSA-N
XLogP6.42
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (CID 156877330) is 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)c(Cl)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The InChIKey is DCQIUPDJRUKRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO4/c1-26(2,14-33-3)24-23(15-4-6-16(7-5-15)25(31)32)19-12-22(30)20(27)13-21(19)29(24)18-10-8-17(28)9-11-18/h4-13,30H,14H2,1-3H3,(H,31,32).
What are the key properties of 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid has a molecular weight of 467.92 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156877330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).