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

C28H23ClFNO5 — CID 126128867

IUPAC5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@@H](c2ccc(OCc3cccc(F)c3)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C28H23ClFNO5/c1-28(2)35-26(32)25(27(33)36-28)24(20-14-31-22-9-4-3-8-19(20)22)17-10-11-23(21(29)13-17)34-15-16-6-5-7-18(30)12-16/h3-14,24-25,31H,15H2,1-2H3/t24-/m0/s1
InChIKeyZMBMGIPKTQDRID-DEOSSOPVSA-N
MW507.95 g/mol
LogP6.12
Rot. Bonds6

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

5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126128867) has the molecular formula C28H23ClFNO5 and a molecular weight of 507.95 g/mol. Its IUPAC name is 5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126128867
Molecular FormulaC28H23ClFNO5
Molecular Weight507.95 g/mol
Exact Mass507.12
IUPAC Name5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@@H](c2ccc(OCc3cccc(F)c3)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C28H23ClFNO5/c1-28(2)35-26(32)25(27(33)36-28)24(20-14-31-22-9-4-3-8-19(20)22)17-10-11-23(21(29)13-17)34-15-16-6-5-7-18(30)12-16/h3-14,24-25,31H,15H2,1-2H3/t24-/m0/s1
InChIKeyZMBMGIPKTQDRID-DEOSSOPVSA-N
XLogP6.12
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.95
LogP ≤ 56.12
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)-[4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115856
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-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123889
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
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-bromo-4-[(4-methylphenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119871
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)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126116226
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)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123748
5-[(R)-(5-bromo-2-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124617

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 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) is 5-[(S)-[3-chloro-4-[(3-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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-[3-chloro-4-[(3-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](c2ccc(OCc3cccc(F)c3)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of 5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZMBMGIPKTQDRID-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23ClFNO5/c1-28(2)35-26(32)25(27(33)36-28)24(20-14-31-22-9-4-3-8-19(20)22)17-10-11-23(21(29)13-17)34-15-16-6-5-7-18(30)12-16/h3-14,24-25,31H,15H2,1-2H3/t24-/m0/s1.
What are the key properties of 5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 507.95 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126128867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).