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

C24H20BrNO5 — CID 126119805

IUPAC5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#CCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C24H20BrNO5/c1-4-11-29-19-10-9-14(25)12-16(19)20(17-13-26-18-8-6-5-7-15(17)18)21-22(27)30-24(2,3)31-23(21)28/h1,5-10,12-13,20-21,26H,11H2,2-3H3/t20-/m1/s1
InChIKeyAZTKGILDFVSTEC-HXUWFJFHSA-N
MW482.33 g/mol
LogP4.53
Rot. Bonds5

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

5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126119805) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is 5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126119805
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#CCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C24H20BrNO5/c1-4-11-29-19-10-9-14(25)12-16(19)20(17-13-26-18-8-6-5-7-15(17)18)21-22(27)30-24(2,3)31-23(21)28/h1,5-10,12-13,20-21,26H,11H2,2-3H3/t20-/m1/s1
InChIKeyAZTKGILDFVSTEC-HXUWFJFHSA-N
XLogP4.53
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[(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)-[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
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-[(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-[(R)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126125224
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)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126119805) is 5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(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-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C#CCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AZTKGILDFVSTEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-4-11-29-19-10-9-14(25)12-16(19)20(17-13-26-18-8-6-5-7-15(17)18)21-22(27)30-24(2,3)31-23(21)28/h1,5-10,12-13,20-21,26H,11H2,2-3H3/t20-/m1/s1.
What are the key properties of 5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-(5-bromo-2-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 482.33 g/mol, XLogP of 4.53, 5 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-prop-2-ynoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126119805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).