5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

C14H14BrNO3 — CID 691240

IUPAC5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESC=C(C)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO3/c1-9(2)8-16-12-4-3-10(15)7-11(12)14(13(16)17)18-5-6-19-14/h3-4,7H,1,5-6,8H2,2H3
InChIKeyUQWJPWFCSFVFKR-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.57
Rot. Bonds2

About 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 691240) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID691240
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESC=C(C)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO3/c1-9(2)8-16-12-4-3-10(15)7-11(12)14(13(16)17)18-5-6-19-14/h3-4,7H,1,5-6,8H2,2H3
InChIKeyUQWJPWFCSFVFKR-UHFFFAOYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 691240) is 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is C=C(C)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is UQWJPWFCSFVFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9(2)8-16-12-4-3-10(15)7-11(12)14(13(16)17)18-5-6-19-14/h3-4,7H,1,5-6,8H2,2H3.
What are the key properties of 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 324.17 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-(2-methylprop-2-enyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 691240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).