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

C29H26FNO6 — CID 126126962

IUPAC5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C29H26FNO6/c1-29(2)36-27(32)26(28(33)37-29)25(20-15-31-22-11-7-5-9-19(20)22)17-12-13-23(24(14-17)34-3)35-16-18-8-4-6-10-21(18)30/h4-15,25-26,31H,16H2,1-3H3/t25-/m0/s1
InChIKeyRNELXLKPUBQJRV-VWLOTQADSA-N
MW503.53 g/mol
LogP5.48
Rot. Bonds7

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

5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126126962) has the molecular formula C29H26FNO6 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126126962
Molecular FormulaC29H26FNO6
Molecular Weight503.53 g/mol
Exact Mass503.17
IUPAC Name5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C29H26FNO6/c1-29(2)36-27(32)26(28(33)37-29)25(20-15-31-22-11-7-5-9-19(20)22)17-12-13-23(24(14-17)34-3)35-16-18-8-4-6-10-21(18)30/h4-15,25-26,31H,16H2,1-3H3/t25-/m0/s1
InChIKeyRNELXLKPUBQJRV-VWLOTQADSA-N
XLogP5.48
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126126962) is 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1F.
What is the InChIKey of 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RNELXLKPUBQJRV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26FNO6/c1-29(2)36-27(32)26(28(33)37-29)25(20-15-31-22-11-7-5-9-19(20)22)17-12-13-23(24(14-17)34-3)35-16-18-8-4-6-10-21(18)30/h4-15,25-26,31H,16H2,1-3H3/t25-/m0/s1.
What are the key properties of 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 503.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126126962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).