3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid

C25H21ClFNO4 — CID 137417769

IUPAC3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
SMILESCC(C)(O)c1ccc(C2(C)C(=O)N(c3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cc1F
InChIInChI=1S/C25H21ClFNO4/c1-24(2,32)18-9-7-15(12-20(18)27)25(3)19-13-16(26)8-10-21(19)28(23(25)31)17-6-4-5-14(11-17)22(29)30/h4-13,32H,1-3H3,(H,29,30)
InChIKeyWUVPCVKKTJSISB-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.39
Rot. Bonds4

About 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid

3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid (PubChem CID 137417769) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
PubChem CID137417769
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
SMILESCC(C)(O)c1ccc(C2(C)C(=O)N(c3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cc1F
InChIInChI=1S/C25H21ClFNO4/c1-24(2,32)18-9-7-15(12-20(18)27)25(3)19-13-16(26)8-10-21(19)28(23(25)31)17-6-4-5-14(11-17)22(29)30/h4-13,32H,1-3H3,(H,29,30)
InChIKeyWUVPCVKKTJSISB-UHFFFAOYSA-N
XLogP5.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid?
The IUPAC name of 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid (CID 137417769) is 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid is CC(C)(O)c1ccc(C2(C)C(=O)N(c3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cc1F.
What is the InChIKey of 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid?
The InChIKey is WUVPCVKKTJSISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c1-24(2,32)18-9-7-15(12-20(18)27)25(3)19-13-16(26)8-10-21(19)28(23(25)31)17-6-4-5-14(11-17)22(29)30/h4-13,32H,1-3H3,(H,29,30).
What are the key properties of 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid?
3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid has a molecular weight of 453.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid is sourced from PubChem (CID 137417769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).