5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H18ClNO4 — CID 138374034

IUPAC5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2cccc(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C21H18ClNO4/c1-21(2)26-19(24)18(20(25)27-21)17(12-6-5-7-13(22)10-12)15-11-23-16-9-4-3-8-14(15)16/h3-11,17-18,23H,1-2H3
InChIKeyBBGKAXOUENBDNR-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.41
Rot. Bonds3

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

5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 138374034) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID138374034
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2cccc(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C21H18ClNO4/c1-21(2)26-19(24)18(20(25)27-21)17(12-6-5-7-13(22)10-12)15-11-23-16-9-4-3-8-14(15)16/h3-11,17-18,23H,1-2H3
InChIKeyBBGKAXOUENBDNR-UHFFFAOYSA-N
XLogP4.41
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3-chlorophenyl)-(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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 138374034) is 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(c2cccc(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BBGKAXOUENBDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-21(2)26-19(24)18(20(25)27-21)17(12-6-5-7-13(22)10-12)15-11-23-16-9-4-3-8-14(15)16/h3-11,17-18,23H,1-2H3.
What are the key properties of 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 383.83 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 138374034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).