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

C23H22BrNO5 — CID 126117996

IUPAC5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1ccc(Br)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C23H22BrNO5/c1-4-28-18-10-9-13(24)11-15(18)19(16-12-25-17-8-6-5-7-14(16)17)20-21(26)29-23(2,3)30-22(20)27/h5-12,19-20,25H,4H2,1-3H3/t19-/m0/s1
InChIKeyDTKGDNCWGXHNIH-IBGZPJMESA-N
MW472.34 g/mol
LogP4.91
Rot. Bonds5

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

5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126117996) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126117996
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1ccc(Br)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C23H22BrNO5/c1-4-28-18-10-9-13(24)11-15(18)19(16-12-25-17-8-6-5-7-14(16)17)20-21(26)29-23(2,3)30-22(20)27/h5-12,19-20,25H,4H2,1-3H3/t19-/m0/s1
InChIKeyDTKGDNCWGXHNIH-IBGZPJMESA-N
XLogP4.91
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.91
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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Related Compounds

5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119805
5-[(R)-(5-bromo-2-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124617
5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124002
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-[(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)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126127448
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-[(S)-(4-ethoxy-3-iodo-5-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119730
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
5-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126128110
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

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126117996) is 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1ccc(Br)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DTKGDNCWGXHNIH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-4-28-18-10-9-13(24)11-15(18)19(16-12-25-17-8-6-5-7-14(16)17)20-21(26)29-23(2,3)30-22(20)27/h5-12,19-20,25H,4H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 472.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126117996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).