2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione

C22H21NO4 — CID 102236382

IUPAC2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione
SMILESCn1cc(C(c2ccccc2)C2C(=O)OC(C)(C)OC2=O)c2ccccc21
InChIInChI=1S/C22H21NO4/c1-22(2)26-20(24)19(21(25)27-22)18(14-9-5-4-6-10-14)16-13-23(3)17-12-8-7-11-15(16)17/h4-13,18-19H,1-3H3
InChIKeyQTZHOXOIUFVGLY-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.76
Rot. Bonds3

About 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione (PubChem CID 102236382) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione
PubChem CID102236382
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione
SMILESCn1cc(C(c2ccccc2)C2C(=O)OC(C)(C)OC2=O)c2ccccc21
InChIInChI=1S/C22H21NO4/c1-22(2)26-20(24)19(21(25)27-22)18(14-9-5-4-6-10-14)16-13-23(3)17-12-8-7-11-15(16)17/h4-13,18-19H,1-3H3
InChIKeyQTZHOXOIUFVGLY-UHFFFAOYSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione (CID 102236382) is 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione is Cn1cc(C(c2ccccc2)C2C(=O)OC(C)(C)OC2=O)c2ccccc21.
What is the InChIKey of 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione?
The InChIKey is QTZHOXOIUFVGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2)26-20(24)19(21(25)27-22)18(14-9-5-4-6-10-14)16-13-23(3)17-12-8-7-11-15(16)17/h4-13,18-19H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione has a molecular weight of 363.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102236382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).