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

C22H20BrNO5 — CID 126124002

IUPAC5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H20BrNO5/c1-22(2)28-20(25)19(21(26)29-22)18(14-10-12(23)8-9-17(14)27-3)15-11-24-16-7-5-4-6-13(15)16/h4-11,18-19,24H,1-3H3/t18-/m1/s1
InChIKeyONPAWFOXXPKILN-GOSISDBHSA-N
MW458.31 g/mol
LogP4.52
Rot. Bonds4

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

5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126124002) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126124002
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H20BrNO5/c1-22(2)28-20(25)19(21(26)29-22)18(14-10-12(23)8-9-17(14)27-3)15-11-24-16-7-5-4-6-13(15)16/h4-11,18-19,24H,1-3H3/t18-/m1/s1
InChIKeyONPAWFOXXPKILN-GOSISDBHSA-N
XLogP4.52
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.52
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-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126117996
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
methyl 2-[5-bromo-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetate
CID 126125322
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
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)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
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-[(R)-[2-[(4-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126128110
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-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

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126124002) is 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ONPAWFOXXPKILN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-22(2)28-20(25)19(21(26)29-22)18(14-10-12(23)8-9-17(14)27-3)15-11-24-16-7-5-4-6-13(15)16/h4-11,18-19,24H,1-3H3/t18-/m1/s1.
What are the key properties of 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 458.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(5-bromo-2-methoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126124002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).