(Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid

C15H13NO5 — CID 698101

IUPAC(Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid
SMILESCC(=O)O/C(=C\c1cn(C(C)=O)c2ccccc12)C(=O)O
InChIInChI=1S/C15H13NO5/c1-9(17)16-8-11(12-5-3-4-6-13(12)16)7-14(15(19)20)21-10(2)18/h3-8H,1-2H3,(H,19,20)/b14-7-
InChIKeyWNAFBDIFJXUZAG-AUWJEWJLSA-N
MW287.27 g/mol
LogP2.29
Rot. Bonds3

About (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid

(Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid (PubChem CID 698101) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid
PubChem CID698101
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid
SMILESCC(=O)O/C(=C\c1cn(C(C)=O)c2ccccc12)C(=O)O
InChIInChI=1S/C15H13NO5/c1-9(17)16-8-11(12-5-3-4-6-13(12)16)7-14(15(19)20)21-10(2)18/h3-8H,1-2H3,(H,19,20)/b14-7-
InChIKeyWNAFBDIFJXUZAG-AUWJEWJLSA-N
XLogP2.29
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid?
The IUPAC name of (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid (CID 698101) is (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid is CC(=O)O/C(=C\c1cn(C(C)=O)c2ccccc12)C(=O)O.
What is the InChIKey of (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid?
The InChIKey is WNAFBDIFJXUZAG-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9(17)16-8-11(12-5-3-4-6-13(12)16)7-14(15(19)20)21-10(2)18/h3-8H,1-2H3,(H,19,20)/b14-7-.
What are the key properties of (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid?
(Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid has a molecular weight of 287.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-acetylindol-3-yl)-2-acetyloxyprop-2-enoic acid is sourced from PubChem (CID 698101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).