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

C22H27NO5 — CID 58088481

IUPAC5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc2[nH]cc(C(C3CCCCC3)C3C(=O)OC(C)(C)OC3=O)c12
InChIInChI=1S/C22H27NO5/c1-22(2)27-20(24)19(21(25)28-22)17(13-8-5-4-6-9-13)14-12-23-15-10-7-11-16(26-3)18(14)15/h7,10-13,17,19,23H,4-6,8-9H2,1-3H3
InChIKeyNDDJGQPMWHNFIL-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.29
Rot. Bonds4

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

5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 58088481) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID58088481
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc2[nH]cc(C(C3CCCCC3)C3C(=O)OC(C)(C)OC3=O)c12
InChIInChI=1S/C22H27NO5/c1-22(2)27-20(24)19(21(25)28-22)17(13-8-5-4-6-9-13)14-12-23-15-10-7-11-16(26-3)18(14)15/h7,10-13,17,19,23H,4-6,8-9H2,1-3H3
InChIKeyNDDJGQPMWHNFIL-UHFFFAOYSA-N
XLogP4.29
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 58088481) is 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cccc2[nH]cc(C(C3CCCCC3)C3C(=O)OC(C)(C)OC3=O)c12.
What is the InChIKey of 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NDDJGQPMWHNFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2)27-20(24)19(21(25)28-22)17(13-8-5-4-6-9-13)14-12-23-15-10-7-11-16(26-3)18(14)15/h7,10-13,17,19,23H,4-6,8-9H2,1-3H3.
What are the key properties of 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 385.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclohexyl-(4-methoxy-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 58088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).