6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid

C26H23NO3 — CID 134147622

IUPAC6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
SMILESCc1cc2[nH]c(C(=O)Cc3ccccc3)c(CCc3ccccc3)c2cc1C(=O)O
InChIInChI=1S/C26H23NO3/c1-17-14-23-22(16-21(17)26(29)30)20(13-12-18-8-4-2-5-9-18)25(27-23)24(28)15-19-10-6-3-7-11-19/h2-11,14,16,27H,12-13,15H2,1H3,(H,29,30)
InChIKeyYCOXJSORYBSARU-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.39
Rot. Bonds7

About 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid

6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid (PubChem CID 134147622) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
PubChem CID134147622
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid
SMILESCc1cc2[nH]c(C(=O)Cc3ccccc3)c(CCc3ccccc3)c2cc1C(=O)O
InChIInChI=1S/C26H23NO3/c1-17-14-23-22(16-21(17)26(29)30)20(13-12-18-8-4-2-5-9-18)25(27-23)24(28)15-19-10-6-3-7-11-19/h2-11,14,16,27H,12-13,15H2,1H3,(H,29,30)
InChIKeyYCOXJSORYBSARU-UHFFFAOYSA-N
XLogP5.39
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid (CID 134147622) is 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid is Cc1cc2[nH]c(C(=O)Cc3ccccc3)c(CCc3ccccc3)c2cc1C(=O)O.
What is the InChIKey of 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
The InChIKey is YCOXJSORYBSARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-17-14-23-22(16-21(17)26(29)30)20(13-12-18-8-4-2-5-9-18)25(27-23)24(28)15-19-10-6-3-7-11-19/h2-11,14,16,27H,12-13,15H2,1H3,(H,29,30).
What are the key properties of 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid?
6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-phenylacetyl)-3-(2-phenylethyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 134147622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).