methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate

C15H17BrN2O3 — CID 130323698

IUPACmethyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(CCNCC2)c2c(Br)cccc21
InChIInChI=1S/C15H17BrN2O3/c1-21-12(19)9-18-11-4-2-3-10(16)13(11)15(14(18)20)5-7-17-8-6-15/h2-4,17H,5-9H2,1H3
InChIKeyAUSCVXBDMYEDLF-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.59
Rot. Bonds2

About methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate

methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate (PubChem CID 130323698) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
PubChem CID130323698
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Namemethyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(CCNCC2)c2c(Br)cccc21
InChIInChI=1S/C15H17BrN2O3/c1-21-12(19)9-18-11-4-2-3-10(16)13(11)15(14(18)20)5-7-17-8-6-15/h2-4,17H,5-9H2,1H3
InChIKeyAUSCVXBDMYEDLF-UHFFFAOYSA-N
XLogP1.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate?
The IUPAC name of methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate (CID 130323698) is methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate is COC(=O)CN1C(=O)C2(CCNCC2)c2c(Br)cccc21.
What is the InChIKey of methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate?
The InChIKey is AUSCVXBDMYEDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-21-12(19)9-18-11-4-2-3-10(16)13(11)15(14(18)20)5-7-17-8-6-15/h2-4,17H,5-9H2,1H3.
What are the key properties of methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate?
methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate has a molecular weight of 353.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate is sourced from PubChem (CID 130323698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).