5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one

C14H16BrNO3 — CID 9177572

IUPAC5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC(C)N1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3/c1-9(2)16-12-5-4-10(15)8-11(12)14(13(16)17)18-6-3-7-19-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHOCGZSBPIQDZRD-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.79
Rot. Bonds1

About 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one

5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177572) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177572
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC(C)N1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3/c1-9(2)16-12-5-4-10(15)8-11(12)14(13(16)17)18-6-3-7-19-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHOCGZSBPIQDZRD-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177572) is 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one is CC(C)N1C(=O)C2(OCCCO2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is HOCGZSBPIQDZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(2)16-12-5-4-10(15)8-11(12)14(13(16)17)18-6-3-7-19-14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 326.19 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-propan-2-ylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).