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

C28H22Br2FNO5 — CID 126125231

IUPAC5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@@H](c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C28H22Br2FNO5/c1-28(2)36-26(33)24(27(34)37-28)23(19-13-32-22-6-4-3-5-18(19)22)16-11-20(29)25(21(30)12-16)35-14-15-7-9-17(31)10-8-15/h3-13,23-24,32H,14H2,1-2H3/t23-/m0/s1
InChIKeyVDXJIYQOMXMCTD-QHCPKHFHSA-N
MW631.29 g/mol
LogP7.00
Rot. Bonds6

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

5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126125231) has the molecular formula C28H22Br2FNO5 and a molecular weight of 631.29 g/mol. Its IUPAC name is 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126125231
Molecular FormulaC28H22Br2FNO5
Molecular Weight631.29 g/mol
Exact Mass628.98
IUPAC Name5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@@H](c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C28H22Br2FNO5/c1-28(2)36-26(33)24(27(34)37-28)23(19-13-32-22-6-4-3-5-18(19)22)16-11-20(29)25(21(30)12-16)35-14-15-7-9-17(31)10-8-15/h3-13,23-24,32H,14H2,1-2H3/t23-/m0/s1
InChIKeyVDXJIYQOMXMCTD-QHCPKHFHSA-N
XLogP7.00
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.29
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119996
5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126117689
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)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115856
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
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)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126116226
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)-[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)-(5-bromo-2-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124617
5-[(S)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123889

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 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) is 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@@H](c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c2c[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VDXJIYQOMXMCTD-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22Br2FNO5/c1-28(2)36-26(33)24(27(34)37-28)23(19-13-32-22-6-4-3-5-18(19)22)16-11-20(29)25(21(30)12-16)35-14-15-7-9-17(31)10-8-15/h3-13,23-24,32H,14H2,1-2H3/t23-/m0/s1.
What are the key properties of 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 631.29 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126125231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).