4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid

C26H24FNO3 — CID 156877398

IUPAC4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid
SMILESCc1cc(-n2c(C(C)C)c(-c3ccc(C(=O)O)cc3C)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H24FNO3/c1-14(2)25-24(20-8-5-17(26(30)31)11-15(20)3)21-13-19(29)7-10-23(21)28(25)18-6-9-22(27)16(4)12-18/h5-14,29H,1-4H3,(H,30,31)
InChIKeyBUVKCQTWRORNQE-UHFFFAOYSA-N
MW417.48 g/mol
LogP6.58
Rot. Bonds4

About 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid

4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid (PubChem CID 156877398) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid
PubChem CID156877398
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Name4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid
SMILESCc1cc(-n2c(C(C)C)c(-c3ccc(C(=O)O)cc3C)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H24FNO3/c1-14(2)25-24(20-8-5-17(26(30)31)11-15(20)3)21-13-19(29)7-10-23(21)28(25)18-6-9-22(27)16(4)12-18/h5-14,29H,1-4H3,(H,30,31)
InChIKeyBUVKCQTWRORNQE-UHFFFAOYSA-N
XLogP6.58
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid (CID 156877398) is 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid is Cc1cc(-n2c(C(C)C)c(-c3ccc(C(=O)O)cc3C)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid?
The InChIKey is BUVKCQTWRORNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-14(2)25-24(20-8-5-17(26(30)31)11-15(20)3)21-13-19(29)7-10-23(21)28(25)18-6-9-22(27)16(4)12-18/h5-14,29H,1-4H3,(H,30,31).
What are the key properties of 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid?
4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid has a molecular weight of 417.48 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 156877398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).