methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate

C13H12BrNO3 — CID 15956437

IUPACmethyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate
SMILESCOC(=O)CC1CC12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C13H12BrNO3/c1-18-11(16)4-7-6-13(7)9-5-8(14)2-3-10(9)15-12(13)17/h2-3,5,7H,4,6H2,1H3,(H,15,17)
InChIKeyWSYCBADDYIAWCU-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.22
Rot. Bonds2

About methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate

methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate (PubChem CID 15956437) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate
PubChem CID15956437
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Namemethyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate
SMILESCOC(=O)CC1CC12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C13H12BrNO3/c1-18-11(16)4-7-6-13(7)9-5-8(14)2-3-10(9)15-12(13)17/h2-3,5,7H,4,6H2,1H3,(H,15,17)
InChIKeyWSYCBADDYIAWCU-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate (CID 15956437) is methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate is COC(=O)CC1CC12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate?
The InChIKey is WSYCBADDYIAWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-18-11(16)4-7-6-13(7)9-5-8(14)2-3-10(9)15-12(13)17/h2-3,5,7H,4,6H2,1H3,(H,15,17).
What are the key properties of methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate?
methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate has a molecular weight of 310.15 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate is sourced from PubChem (CID 15956437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).