5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H26ClNO6 — CID 126124606

IUPAC5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC
InChIInChI=1S/C26H26ClNO6/c1-5-11-32-23-18(27)12-15(13-20(23)31-6-2)21(17-14-28-19-10-8-7-9-16(17)19)22-24(29)33-26(3,4)34-25(22)30/h5,7-10,12-14,21-22,28H,1,6,11H2,2-4H3/t21-/m1/s1
InChIKeyNRENFGKYWJHLRY-OAQYLSRUSA-N
MW483.95 g/mol
LogP5.37
Rot. Bonds8

About 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 126124606) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID126124606
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC
InChIInChI=1S/C26H26ClNO6/c1-5-11-32-23-18(27)12-15(13-20(23)31-6-2)21(17-14-28-19-10-8-7-9-16(17)19)22-24(29)33-26(3,4)34-25(22)30/h5,7-10,12-14,21-22,28H,1,6,11H2,2-4H3/t21-/m1/s1
InChIKeyNRENFGKYWJHLRY-OAQYLSRUSA-N
XLogP5.37
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126127448
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-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)-[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-ethoxy-4-(2-methylpropoxy)phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126128363
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)-(3-ethoxy-4-phenylmethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123889
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
2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile
CID 126116030
5-[(R)-(5-bromo-2-ethoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126117996
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-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 126124606) is 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC.
What is the InChIKey of 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NRENFGKYWJHLRY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-5-11-32-23-18(27)12-15(13-20(23)31-6-2)21(17-14-28-19-10-8-7-9-16(17)19)22-24(29)33-26(3,4)34-25(22)30/h5,7-10,12-14,21-22,28H,1,6,11H2,2-4H3/t21-/m1/s1.
What are the key properties of 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 483.95 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 126124606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).