2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid

C26H25NO2 — CID 5180331

IUPAC2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
SMILESCCC(C)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)c(CC(=O)O)c2c1
InChIInChI=1S/C26H25NO2/c1-3-17(2)21-13-14-24-22(15-21)23(16-25(28)29)26(27-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,17,27H,3,16H2,1-2H3,(H,28,29)
InChIKeyDYEQODXTIMRLEG-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.64
Rot. Bonds6

About 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid

2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 5180331) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
PubChem CID5180331
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
SMILESCCC(C)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)c(CC(=O)O)c2c1
InChIInChI=1S/C26H25NO2/c1-3-17(2)21-13-14-24-22(15-21)23(16-25(28)29)26(27-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,17,27H,3,16H2,1-2H3,(H,28,29)
InChIKeyDYEQODXTIMRLEG-UHFFFAOYSA-N
XLogP6.64
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid (CID 5180331) is 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid is CCC(C)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is DYEQODXTIMRLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-3-17(2)21-13-14-24-22(15-21)23(16-25(28)29)26(27-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,17,27H,3,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid?
2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 383.49 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5180331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).