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

C60H69N5O13 — CID 159273008

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

acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 159273008) has the molecular formula C60H69N5O13 and a molecular weight of 1068.23 g/mol. Its IUPAC name is acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 159273008
• Molecular Formula: C60H69N5O13
• Molecular Weight: 1068.23 g/mol
• Exact Mass: 1067.49
• IUPAC Name: acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC#N.CC(CC(=O)O)c1c[nH]c2ccccc12.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.c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C16H17NO4.C14H17NO2.C12H13NO2.C8H7N.C6H8O4.C2H3N.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;1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11;1-2-4-8-7(3-1)5-6-9-8;1-6(2)9-4(7)3-5(8)10-6;2*1-2-3/h4-9,13,17H,1-3H3;4-7,9-10,15H,3,8H2,1-2H3;2-5,7-8,13H,6H2,1H3,(H,14,15);1-6,9H;3H2,1-2H3;1H3;2H,1H3
• InChIKey: KXYHKGUOBFAANN-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 272.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.23
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 159273008) is acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

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

The canonical SMILES for acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC#N.CC(CC(=O)O)c1c[nH]c2ccccc12.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.c1ccc2[nH]ccc2c1.

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

The InChIKey is KXYHKGUOBFAANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.C14H17NO2.C12H13NO2.C8H7N.C6H8O4.C2H3N.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;1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11;1-2-4-8-7(3-1)5-6-9-8;1-6(2)9-4(7)3-5(8)10-6;2*1-2-3/h4-9,13,17H,1-3H3;4-7,9-10,15H,3,8H2,1-2H3;2-5,7-8,13H,6H2,1H3,(H,14,15);1-6,9H;3H2,1-2H3;1H3;2H,1H3.

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

acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 1068.23 g/mol, XLogP of 11.81, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;acetonitrile;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(1H-indol-3-yl)butanoate;1H-indole;3-(1H-indol-3-yl)butanoic acid;5-[1-(1H-indol-3-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 159273008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).