2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

C21H28N2O5 — CID 24763306

IUPAC2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1cn(C)c2ccccc12
InChIInChI=1S/C21H28N2O5/c1-15(18-12-23(3)19-10-5-4-9-17(18)19)22-28-11-7-6-8-16-13-26-21(2,20(24)25)27-14-16/h4-5,9-10,12,16H,6-8,11,13-14H2,1-3H3,(H,24,25)/b22-15-
InChIKeyURSCAACPCOYKRM-JCMHNJIXSA-N
MW388.46 g/mol
LogP3.55
Rot. Bonds8

About 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763306) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763306
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1cn(C)c2ccccc12
InChIInChI=1S/C21H28N2O5/c1-15(18-12-23(3)19-10-5-4-9-17(18)19)22-28-11-7-6-8-16-13-26-21(2,20(24)25)27-14-16/h4-5,9-10,12,16H,6-8,11,13-14H2,1-3H3,(H,24,25)/b22-15-
InChIKeyURSCAACPCOYKRM-JCMHNJIXSA-N
XLogP3.55
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24763306) is 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1cn(C)c2ccccc12.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is URSCAACPCOYKRM-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-15(18-12-23(3)19-10-5-4-9-17(18)19)22-28-11-7-6-8-16-13-26-21(2,20(24)25)27-14-16/h4-5,9-10,12,16H,6-8,11,13-14H2,1-3H3,(H,24,25)/b22-15-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).