acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole

C54H61F4IN4O8 — CID 158802967

IUPACacetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole
SMILESCC(CCI)c1c[nH]c2ccc(F)cc12.CC(CCO)c1c[nH]c2ccc(F)cc12.CC1(C)OC(=O)CC(=O)O1.CC=O.CCOC(=O)CC(C)c1c[nH]c2ccc(F)cc12.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16FNO2.C12H13FIN.C12H14FNO.C8H6FN.C6H8O4.C2H4O/c1-3-18-14(17)6-9(2)12-8-16-13-5-4-10(15)7-11(12)13;1-8(4-5-14)11-7-15-12-3-2-9(13)6-10(11)12;1-8(4-5-15)11-7-14-12-3-2-9(13)6-10(11)12;9-7-1-2-8-6(5-7)3-4-10-8;1-6(2)9-4(7)3-5(8)10-6;1-2-3/h4-5,7-9,16H,3,6H2,1-2H3;2-3,6-8,15H,4-5H2,1H3;2-3,6-8,14-15H,4-5H2,1H3;1-5,10H;3H2,1-2H3;2H,1H3
InChIKeyITSKIZISLBBKTH-UHFFFAOYSA-N
MW1097.00 g/mol
LogP13.12
Rot. Bonds10

About acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole

acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole (PubChem CID 158802967) has the molecular formula C54H61F4IN4O8 and a molecular weight of 1097.00 g/mol. Its IUPAC name is acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole.

Molecular Properties

Compound Nameacetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole
PubChem CID158802967
Molecular FormulaC54H61F4IN4O8
Molecular Weight1097.00 g/mol
Exact Mass1096.35
IUPAC Nameacetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole
SMILESCC(CCI)c1c[nH]c2ccc(F)cc12.CC(CCO)c1c[nH]c2ccc(F)cc12.CC1(C)OC(=O)CC(=O)O1.CC=O.CCOC(=O)CC(C)c1c[nH]c2ccc(F)cc12.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16FNO2.C12H13FIN.C12H14FNO.C8H6FN.C6H8O4.C2H4O/c1-3-18-14(17)6-9(2)12-8-16-13-5-4-10(15)7-11(12)13;1-8(4-5-14)11-7-15-12-3-2-9(13)6-10(11)12;1-8(4-5-15)11-7-14-12-3-2-9(13)6-10(11)12;9-7-1-2-8-6(5-7)3-4-10-8;1-6(2)9-4(7)3-5(8)10-6;1-2-3/h4-5,7-9,16H,3,6H2,1-2H3;2-3,6-8,15H,4-5H2,1H3;2-3,6-8,14-15H,4-5H2,1H3;1-5,10H;3H2,1-2H3;2H,1H3
InChIKeyITSKIZISLBBKTH-UHFFFAOYSA-N
XLogP13.12
TPSA179.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.00
LogP ≤ 513.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole with MolForge

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Related Compounds

2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155519445
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 139091820
(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal
CID 91390835
[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate
CID 142492786
[(3R,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146458070
[(3R,4R,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146458083
2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate
CID 146458095
[(3S,4S,5R)-6-hydroxy-4,5-bis[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146458100
[(2S,3S,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]-2-methyloxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146458116
[(3R,4R,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146458159
[(3R,4S,5R)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146662783
[(3S,4S,5R,6S)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146662821

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole?
The IUPAC name of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole (CID 158802967) is acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole.
What is the SMILES notation for acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole?
The canonical SMILES for acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole is CC(CCI)c1c[nH]c2ccc(F)cc12.CC(CCO)c1c[nH]c2ccc(F)cc12.CC1(C)OC(=O)CC(=O)O1.CC=O.CCOC(=O)CC(C)c1c[nH]c2ccc(F)cc12.Fc1ccc2[nH]ccc2c1.
What is the InChIKey of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole?
The InChIKey is ITSKIZISLBBKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2.C12H13FIN.C12H14FNO.C8H6FN.C6H8O4.C2H4O/c1-3-18-14(17)6-9(2)12-8-16-13-5-4-10(15)7-11(12)13;1-8(4-5-14)11-7-15-12-3-2-9(13)6-10(11)12;1-8(4-5-15)11-7-14-12-3-2-9(13)6-10(11)12;9-7-1-2-8-6(5-7)3-4-10-8;1-6(2)9-4(7)3-5(8)10-6;1-2-3/h4-5,7-9,16H,3,6H2,1-2H3;2-3,6-8,15H,4-5H2,1H3;2-3,6-8,14-15H,4-5H2,1H3;1-5,10H;3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole?
acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole has a molecular weight of 1097.00 g/mol, XLogP of 13.12, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(5-fluoro-1H-indol-3-yl)butanoate;5-fluoro-1H-indole;3-(5-fluoro-1H-indol-3-yl)butan-1-ol;5-fluoro-3-(4-iodobutan-2-yl)-1H-indole is sourced from PubChem (CID 158802967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).