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

C22H21NO4 — CID 126115706

IUPAC5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C22H21NO4/c1-13-8-10-14(11-9-13)18(16-12-23-17-7-5-4-6-15(16)17)19-20(24)26-22(2,3)27-21(19)25/h4-12,18-19,23H,1-3H3/t18-/m0/s1
InChIKeyCODRWPACGCQWME-SFHVURJKSA-N
MW363.41 g/mol
LogP4.06
Rot. Bonds3

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

5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126115706) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126115706
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C22H21NO4/c1-13-8-10-14(11-9-13)18(16-12-23-17-7-5-4-6-15(16)17)19-20(24)26-22(2,3)27-21(19)25/h4-12,18-19,23H,1-3H3/t18-/m0/s1
InChIKeyCODRWPACGCQWME-SFHVURJKSA-N
XLogP4.06
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.06
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

5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
5-[(S)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119871
5-[(R)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126121259
5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126128363
5-[(R)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115856
5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123889
5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126127448
5-[(S)-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126117440
5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126116226
5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124002
5-[(S)-(4-ethoxy-3-iodo-5-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119730
5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126125231

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126115706) is 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CODRWPACGCQWME-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-8-10-14(11-9-13)18(16-12-23-17-7-5-4-6-15(16)17)19-20(24)26-22(2,3)27-21(19)25/h4-12,18-19,23H,1-3H3/t18-/m0/s1.
What are the key properties of 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 363.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126115706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).