4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid

C15H15NO6 — CID 83971011

IUPAC4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid
SMILESCOc1cc(OC)c2c(C=O)cn(C(=O)CCC(=O)O)c2c1
InChIInChI=1S/C15H15NO6/c1-21-10-5-11-15(12(6-10)22-2)9(8-17)7-16(11)13(18)3-4-14(19)20/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyLRUZCNNGYHRYLP-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.98
Rot. Bonds6

About 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid

4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid (PubChem CID 83971011) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid
PubChem CID83971011
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid
SMILESCOc1cc(OC)c2c(C=O)cn(C(=O)CCC(=O)O)c2c1
InChIInChI=1S/C15H15NO6/c1-21-10-5-11-15(12(6-10)22-2)9(8-17)7-16(11)13(18)3-4-14(19)20/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyLRUZCNNGYHRYLP-UHFFFAOYSA-N
XLogP1.98
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid (CID 83971011) is 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid is COc1cc(OC)c2c(C=O)cn(C(=O)CCC(=O)O)c2c1.
What is the InChIKey of 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid?
The InChIKey is LRUZCNNGYHRYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-21-10-5-11-15(12(6-10)22-2)9(8-17)7-16(11)13(18)3-4-14(19)20/h5-8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid?
4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid has a molecular weight of 305.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4,6-dimethoxyindol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 83971011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).