5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H25NO4 — CID 134906788

IUPAC5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2c[nH]c3ccccc23)C2CCCCC2)C(=O)O1
InChIInChI=1S/C21H25NO4/c1-21(2)25-19(23)18(20(24)26-21)17(13-8-4-3-5-9-13)15-12-22-16-11-7-6-10-14(15)16/h6-7,10-13,17-18,22H,3-5,8-9H2,1-2H3
InChIKeyTVCJBADDUFQXLA-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.28
Rot. Bonds3

About 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 134906788) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID134906788
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2c[nH]c3ccccc23)C2CCCCC2)C(=O)O1
InChIInChI=1S/C21H25NO4/c1-21(2)25-19(23)18(20(24)26-21)17(13-8-4-3-5-9-13)15-12-22-16-11-7-6-10-14(15)16/h6-7,10-13,17-18,22H,3-5,8-9H2,1-2H3
InChIKeyTVCJBADDUFQXLA-UHFFFAOYSA-N
XLogP4.28
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
Dl-Tryptophan
CID 1148
D-Tryptophan
CID 9060
Indole-3-pyruvic acid
CID 803
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Methyl indole-3-acetate
CID 74706
Hypaphorine
CID 442106
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801

Frequently Asked Questions

What is the IUPAC name of 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 134906788) is 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(c2c[nH]c3ccccc23)C2CCCCC2)C(=O)O1.
What is the InChIKey of 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is TVCJBADDUFQXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2)25-19(23)18(20(24)26-21)17(13-8-4-3-5-9-13)15-12-22-16-11-7-6-10-14(15)16/h6-7,10-13,17-18,22H,3-5,8-9H2,1-2H3.
What are the key properties of 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 355.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclohexyl(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134906788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).