acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid

C57H64N4O13 — CID 159339551

About acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid

acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid (PubChem CID 159339551) has the molecular formula C57H64N4O13 and a molecular weight of 1013.15 g/mol. Its IUPAC name is acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 159339551
• Molecular Formula: C57H64N4O13
• Molecular Weight: 1013.15 g/mol
• Exact Mass: 1012.45
• IUPAC Name: acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.CC=O.CCOC(=O)CC(C)c1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C16H17NO4.C14H17NO2.C11H11NO2.C8H7N.C6H8O4.C2H4O/c1-9(11-8-17-12-7-5-4-6-10(11)12)13-14(18)20-16(2,3)21-15(13)19;1-3-17-14(16)8-10(2)12-9-15-13-7-5-4-6-11(12)13;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-4-8-7(3-1)5-6-9-8;1-6(2)9-4(7)3-5(8)10-6;1-2-3/h4-9,13,17H,1-3H3;4-7,9-10,15H,3,8H2,1-2H3;1-4,7,12H,5-6H2,(H,13,14);1-6,9H;3H2,1-2H3;2H,1H3
• InChIKey: LFYUDJFLWXAXTG-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 249.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.15
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid (CID 159339551) is acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid is CC(c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.CC=O.CCOC(=O)CC(C)c1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.

What is the InChIKey of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid?

The InChIKey is LFYUDJFLWXAXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.C14H17NO2.C11H11NO2.C8H7N.C6H8O4.C2H4O/c1-9(11-8-17-12-7-5-4-6-10(11)12)13-14(18)20-16(2,3)21-15(13)19;1-3-17-14(16)8-10(2)12-9-15-13-7-5-4-6-11(12)13;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-4-8-7(3-1)5-6-9-8;1-6(2)9-4(7)3-5(8)10-6;1-2-3/h4-9,13,17H,1-3H3;4-7,9-10,15H,3,8H2,1-2H3;1-4,7,12H,5-6H2,(H,13,14);1-6,9H;3H2,1-2H3;2H,1H3.

What are the key properties of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid?

acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1013.15 g/mol, XLogP of 10.72, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 159339551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).