(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione

C16H18BrNO3 — CID 134134061

IUPAC(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione
SMILESCCC[C@@H]1CC(=O)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12
InChIInChI=1S/C16H18BrNO3/c1-3-5-11-8-10(19)9-16(21-11)14-12(17)6-4-7-13(14)18(2)15(16)20/h4,6-7,11H,3,5,8-9H2,1-2H3/t11-,16+/m1/s1
InChIKeyBDTWMVDSGXDQBF-BZNIZROVSA-N
MW352.23 g/mol
LogP3.17
Rot. Bonds2

About (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione

(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione (PubChem CID 134134061) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione.

Molecular Properties

Compound Name(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione
PubChem CID134134061
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione
SMILESCCC[C@@H]1CC(=O)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12
InChIInChI=1S/C16H18BrNO3/c1-3-5-11-8-10(19)9-16(21-11)14-12(17)6-4-7-13(14)18(2)15(16)20/h4,6-7,11H,3,5,8-9H2,1-2H3/t11-,16+/m1/s1
InChIKeyBDTWMVDSGXDQBF-BZNIZROVSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione?
The IUPAC name of (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione (CID 134134061) is (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione.
What is the SMILES notation for (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione?
The canonical SMILES for (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione is CCC[C@@H]1CC(=O)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12.
What is the InChIKey of (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione?
The InChIKey is BDTWMVDSGXDQBF-BZNIZROVSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-3-5-11-8-10(19)9-16(21-11)14-12(17)6-4-7-13(14)18(2)15(16)20/h4,6-7,11H,3,5,8-9H2,1-2H3/t11-,16+/m1/s1.
What are the key properties of (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione?
(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione has a molecular weight of 352.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione is sourced from PubChem (CID 134134061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).