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

C15H18BrNO3 — CID 9177575

IUPAC5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C15H18BrNO3/c1-2-3-7-17-13-6-5-11(16)10-12(13)15(14(17)18)19-8-4-9-20-15/h5-6,10H,2-4,7-9H2,1H3
InChIKeyTYZSPKCHKXPFIX-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.19
Rot. Bonds3

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

5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177575) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177575
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21
InChIInChI=1S/C15H18BrNO3/c1-2-3-7-17-13-6-5-11(16)10-12(13)15(14(17)18)19-8-4-9-20-15/h5-6,10H,2-4,7-9H2,1H3
InChIKeyTYZSPKCHKXPFIX-UHFFFAOYSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177575) is 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is TYZSPKCHKXPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-2-3-7-17-13-6-5-11(16)10-12(13)15(14(17)18)19-8-4-9-20-15/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 340.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).