5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C27H31NO6 — CID 126128363

IUPAC5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCC(C)C
InChIInChI=1S/C27H31NO6/c1-6-31-22-13-17(11-12-21(22)32-15-16(2)3)23(19-14-28-20-10-8-7-9-18(19)20)24-25(29)33-27(4,5)34-26(24)30/h7-14,16,23-24,28H,6,15H2,1-5H3/t23-/m1/s1
InChIKeyWXGQJUZULXRPMO-HSZRJFAPSA-N
MW465.55 g/mol
LogP5.19
Rot. Bonds8

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

5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126128363) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126128363
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCC(C)C
InChIInChI=1S/C27H31NO6/c1-6-31-22-13-17(11-12-21(22)32-15-16(2)3)23(19-14-28-20-10-8-7-9-18(19)20)24-25(29)33-27(4,5)34-26(24)30/h7-14,16,23-24,28H,6,15H2,1-5H3/t23-/m1/s1
InChIKeyWXGQJUZULXRPMO-HSZRJFAPSA-N
XLogP5.19
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123889
5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126122855
5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126127448
5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126117996
5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126126962
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-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124606
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
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-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126128867

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126128363) is 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCC(C)C.
What is the InChIKey of 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WXGQJUZULXRPMO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31NO6/c1-6-31-22-13-17(11-12-21(22)32-15-16(2)3)23(19-14-28-20-10-8-7-9-18(19)20)24-25(29)33-27(4,5)34-26(24)30/h7-14,16,23-24,28H,6,15H2,1-5H3/t23-/m1/s1.
What are the key properties of 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 465.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[3-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126128363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).