4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one

C14H14BrNO2 — CID 75307811

IUPAC4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
SMILESCC1=CC(C)OC2(C1)C(=O)Nc1cccc(Br)c12
InChIInChI=1S/C14H14BrNO2/c1-8-6-9(2)18-14(7-8)12-10(15)4-3-5-11(12)16-13(14)17/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyOLBNLPMDOPZNSD-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.35
Rot. Bonds

About 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one

4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one (PubChem CID 75307811) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one.

Molecular Properties

Compound Name4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
PubChem CID75307811
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
SMILESCC1=CC(C)OC2(C1)C(=O)Nc1cccc(Br)c12
InChIInChI=1S/C14H14BrNO2/c1-8-6-9(2)18-14(7-8)12-10(15)4-3-5-11(12)16-13(14)17/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyOLBNLPMDOPZNSD-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
The IUPAC name of 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one (CID 75307811) is 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one.
What is the SMILES notation for 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
The canonical SMILES for 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one is CC1=CC(C)OC2(C1)C(=O)Nc1cccc(Br)c12.
What is the InChIKey of 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
The InChIKey is OLBNLPMDOPZNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-8-6-9(2)18-14(7-8)12-10(15)4-3-5-11(12)16-13(14)17/h3-6,9H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one has a molecular weight of 308.18 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2',4'-dimethylspiro[1H-indole-3,6'-2,5-dihydropyran]-2-one is sourced from PubChem (CID 75307811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).