3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid

C20H17NO3 — CID 163433435

IUPAC3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid
SMILESC=Cc1cc2c(CCC(=O)O)cccc2n1C(=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-16-13-17-14(11-12-19(22)23)9-6-10-18(17)21(16)20(24)15-7-4-3-5-8-15/h2-10,13H,1,11-12H2,(H,22,23)
InChIKeyASKXFNLIRHKESP-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.99
Rot. Bonds5

About 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid

3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid (PubChem CID 163433435) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid
PubChem CID163433435
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid
SMILESC=Cc1cc2c(CCC(=O)O)cccc2n1C(=O)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-16-13-17-14(11-12-19(22)23)9-6-10-18(17)21(16)20(24)15-7-4-3-5-8-15/h2-10,13H,1,11-12H2,(H,22,23)
InChIKeyASKXFNLIRHKESP-UHFFFAOYSA-N
XLogP3.99
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid?
The IUPAC name of 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid (CID 163433435) is 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid is C=Cc1cc2c(CCC(=O)O)cccc2n1C(=O)c1ccccc1.
What is the InChIKey of 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid?
The InChIKey is ASKXFNLIRHKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-16-13-17-14(11-12-19(22)23)9-6-10-18(17)21(16)20(24)15-7-4-3-5-8-15/h2-10,13H,1,11-12H2,(H,22,23).
What are the key properties of 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid?
3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzoyl-2-ethenylindol-4-yl)propanoic acid is sourced from PubChem (CID 163433435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).