3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid

C26H26N2O4 — CID 68836593

IUPAC3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCc2ccc(OCCc3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C26H26N2O4/c27-23(17-25(29)30)26(31)28-14-12-21-10-11-22(16-24(21)28)32-15-13-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-11,16,23H,12-15,17,27H2,(H,29,30)
InChIKeyZLKOYQSPNHETRL-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.67
Rot. Bonds8

About 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid

3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 68836593) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid
PubChem CID68836593
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCc2ccc(OCCc3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C26H26N2O4/c27-23(17-25(29)30)26(31)28-14-12-21-10-11-22(16-24(21)28)32-15-13-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-11,16,23H,12-15,17,27H2,(H,29,30)
InChIKeyZLKOYQSPNHETRL-UHFFFAOYSA-N
XLogP3.67
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid (CID 68836593) is 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid is NC(CC(=O)O)C(=O)N1CCc2ccc(OCCc3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The InChIKey is ZLKOYQSPNHETRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c27-23(17-25(29)30)26(31)28-14-12-21-10-11-22(16-24(21)28)32-15-13-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-11,16,23H,12-15,17,27H2,(H,29,30).
What are the key properties of 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid?
3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 430.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 68836593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).