2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid

C23H17NO3 — CID 10108853

IUPAC2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C23H17NO3/c25-22(23(26)27)20-15-24(14-16-7-3-1-4-8-16)21-13-18(11-12-19(20)21)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,26,27)
InChIKeyLXTXGDUTNYMZEC-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.62
Rot. Bonds5

About 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid

2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid (PubChem CID 10108853) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid
PubChem CID10108853
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C23H17NO3/c25-22(23(26)27)20-15-24(14-16-7-3-1-4-8-16)21-13-18(11-12-19(20)21)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,26,27)
InChIKeyLXTXGDUTNYMZEC-UHFFFAOYSA-N
XLogP4.62
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid (CID 10108853) is 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid is O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccccc3)ccc12.
What is the InChIKey of 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid?
The InChIKey is LXTXGDUTNYMZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c25-22(23(26)27)20-15-24(14-16-7-3-1-4-8-16)21-13-18(11-12-19(20)21)17-9-5-2-6-10-17/h1-13,15H,14H2,(H,26,27).
What are the key properties of 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid?
2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid has a molecular weight of 355.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6-phenylindol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 10108853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).