2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid

C27H26N2O4 — CID 68834631

IUPAC2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid
SMILESNC(CC(=O)n1ccc2cc(OCc3ccc(CCc4ccccc4)cc3)ccc21)C(=O)O
InChIInChI=1S/C27H26N2O4/c28-24(27(31)32)17-26(30)29-15-14-22-16-23(12-13-25(22)29)33-18-21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h1-5,8-16,24H,6-7,17-18,28H2,(H,31,32)
InChIKeyQNAUXNHWAXTZFE-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.45
Rot. Bonds9

About 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid

2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid (PubChem CID 68834631) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid
PubChem CID68834631
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid
SMILESNC(CC(=O)n1ccc2cc(OCc3ccc(CCc4ccccc4)cc3)ccc21)C(=O)O
InChIInChI=1S/C27H26N2O4/c28-24(27(31)32)17-26(30)29-15-14-22-16-23(12-13-25(22)29)33-18-21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h1-5,8-16,24H,6-7,17-18,28H2,(H,31,32)
InChIKeyQNAUXNHWAXTZFE-UHFFFAOYSA-N
XLogP4.45
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;1-(2-phenylethyl)-5-phenylmethoxyindole
CID 145371075
ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820
2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid
CID 22107092
[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
CID 69457423
1-(4-methylsulfonylpiperazin-1-yl)-2-(5-phenylmethoxyindol-1-yl)ethanone
CID 45495139
5-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]sulfonylindole-1-carboxamide
CID 134121314
3-[4-[(1-propan-2-ylindol-5-yl)methoxy]phenyl]propanoic acid
CID 78321949
4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
CID 75117736

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid (CID 68834631) is 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid is NC(CC(=O)n1ccc2cc(OCc3ccc(CCc4ccccc4)cc3)ccc21)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid?
The InChIKey is QNAUXNHWAXTZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c28-24(27(31)32)17-26(30)29-15-14-22-16-23(12-13-25(22)29)33-18-21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19/h1-5,8-16,24H,6-7,17-18,28H2,(H,31,32).
What are the key properties of 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid?
2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]indol-1-yl]butanoic acid is sourced from PubChem (CID 68834631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).