4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid

C25H22FNO2 — CID 15951514

IUPAC4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid
SMILESCCCCc1ccc(-c2ccc3cc(-c4ccc(C(=O)O)cc4)[nH]c3c2F)cc1
InChIInChI=1S/C25H22FNO2/c1-2-3-4-16-5-7-17(8-6-16)21-14-13-20-15-22(27-24(20)23(21)26)18-9-11-19(12-10-18)25(28)29/h5-15,27H,2-4H2,1H3,(H,28,29)
InChIKeySVPPHEHZHDZTHC-UHFFFAOYSA-N
MW387.45 g/mol
LogP6.68
Rot. Bonds6

About 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid

4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid (PubChem CID 15951514) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid
PubChem CID15951514
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Name4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid
SMILESCCCCc1ccc(-c2ccc3cc(-c4ccc(C(=O)O)cc4)[nH]c3c2F)cc1
InChIInChI=1S/C25H22FNO2/c1-2-3-4-16-5-7-17(8-6-16)21-14-13-20-15-22(27-24(20)23(21)26)18-9-11-19(12-10-18)25(28)29/h5-15,27H,2-4H2,1H3,(H,28,29)
InChIKeySVPPHEHZHDZTHC-UHFFFAOYSA-N
XLogP6.68
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid?
The IUPAC name of 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid (CID 15951514) is 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid is CCCCc1ccc(-c2ccc3cc(-c4ccc(C(=O)O)cc4)[nH]c3c2F)cc1.
What is the InChIKey of 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid?
The InChIKey is SVPPHEHZHDZTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2/c1-2-3-4-16-5-7-17(8-6-16)21-14-13-20-15-22(27-24(20)23(21)26)18-9-11-19(12-10-18)25(28)29/h5-15,27H,2-4H2,1H3,(H,28,29).
What are the key properties of 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid?
4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid has a molecular weight of 387.45 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-butylphenyl)-7-fluoro-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 15951514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).