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

C16H17NO5 — CID 67794349

IUPAC5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc2[nH]c(C)c(C3C(=O)OC(C)(C)OC3=O)c2c1
InChIInChI=1S/C16H17NO5/c1-8-12(10-7-9(20-4)5-6-11(10)17-8)13-14(18)21-16(2,3)22-15(13)19/h5-7,13,17H,1-4H3
InChIKeyWEZLAORPBMAWAI-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.40
Rot. Bonds2

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

5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67794349) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67794349
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc2[nH]c(C)c(C3C(=O)OC(C)(C)OC3=O)c2c1
InChIInChI=1S/C16H17NO5/c1-8-12(10-7-9(20-4)5-6-11(10)17-8)13-14(18)21-16(2,3)22-15(13)19/h5-7,13,17H,1-4H3
InChIKeyWEZLAORPBMAWAI-UHFFFAOYSA-N
XLogP2.40
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67794349) is 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc2[nH]c(C)c(C3C(=O)OC(C)(C)OC3=O)c2c1.
What is the InChIKey of 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WEZLAORPBMAWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-8-12(10-7-9(20-4)5-6-11(10)17-8)13-14(18)21-16(2,3)22-15(13)19/h5-7,13,17H,1-4H3.
What are the key properties of 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 303.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67794349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).