3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid

C26H23NO4 — CID 11418515

IUPAC3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c1-17-22(13-15-25(28)29)23-16-21(31-2)12-14-24(23)27(17)26(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-12,14,16H,13,15H2,1-2H3,(H,28,29)
InChIKeyWEBWHZNJJKAGJP-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.33
Rot. Bonds6

About 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid

3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid (PubChem CID 11418515) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid
PubChem CID11418515
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c1-17-22(13-15-25(28)29)23-16-21(31-2)12-14-24(23)27(17)26(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-12,14,16H,13,15H2,1-2H3,(H,28,29)
InChIKeyWEBWHZNJJKAGJP-UHFFFAOYSA-N
XLogP5.33
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid (CID 11418515) is 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid?
The InChIKey is WEBWHZNJJKAGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-17-22(13-15-25(28)29)23-16-21(31-2)12-14-24(23)27(17)26(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-12,14,16H,13,15H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid?
3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 11418515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).