4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid

C21H19NO3 — CID 54387012

IUPAC4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(C(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H19NO3/c23-20(13-12-16-7-2-1-3-8-16)18-15-22(14-6-11-21(24)25)19-10-5-4-9-17(18)19/h1-5,7-10,12-13,15H,6,11,14H2,(H,24,25)
InChIKeyVDYLFCLGYSUDHH-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.40
Rot. Bonds7

About 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid

4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid (PubChem CID 54387012) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid
PubChem CID54387012
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(C(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H19NO3/c23-20(13-12-16-7-2-1-3-8-16)18-15-22(14-6-11-21(24)25)19-10-5-4-9-17(18)19/h1-5,7-10,12-13,15H,6,11,14H2,(H,24,25)
InChIKeyVDYLFCLGYSUDHH-UHFFFAOYSA-N
XLogP4.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid (CID 54387012) is 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid is O=C(O)CCCn1cc(C(=O)C=Cc2ccccc2)c2ccccc21.
What is the InChIKey of 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid?
The InChIKey is VDYLFCLGYSUDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-20(13-12-16-7-2-1-3-8-16)18-15-22(14-6-11-21(24)25)19-10-5-4-9-17(18)19/h1-5,7-10,12-13,15H,6,11,14H2,(H,24,25).
What are the key properties of 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid?
4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenylprop-2-enoyl)indol-1-yl]butanoic acid is sourced from PubChem (CID 54387012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).