2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid

C30H31N3O3 — CID 121438223

IUPAC2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C30H31N3O3/c34-28(18-21-13-14-26-25(17-21)23(20-31-26)19-29(35)36)32-30(22-9-3-1-4-10-22)24-11-5-6-12-27(24)33-15-7-2-8-16-33/h1,3-6,9-14,17,20,30-31H,2,7-8,15-16,18-19H2,(H,32,34)(H,35,36)
InChIKeyGFOASBNTHPYOFU-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.23
Rot. Bonds8

About 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid

2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid (PubChem CID 121438223) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
PubChem CID121438223
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C30H31N3O3/c34-28(18-21-13-14-26-25(17-21)23(20-31-26)19-29(35)36)32-30(22-9-3-1-4-10-22)24-11-5-6-12-27(24)33-15-7-2-8-16-33/h1,3-6,9-14,17,20,30-31H,2,7-8,15-16,18-19H2,(H,32,34)(H,35,36)
InChIKeyGFOASBNTHPYOFU-UHFFFAOYSA-N
XLogP5.23
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid (CID 121438223) is 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12.
What is the InChIKey of 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid?
The InChIKey is GFOASBNTHPYOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c34-28(18-21-13-14-26-25(17-21)23(20-31-26)19-29(35)36)32-30(22-9-3-1-4-10-22)24-11-5-6-12-27(24)33-15-7-2-8-16-33/h1,3-6,9-14,17,20,30-31H,2,7-8,15-16,18-19H2,(H,32,34)(H,35,36).
What are the key properties of 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid?
2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid has a molecular weight of 481.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 121438223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).