methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate

C14H12BrNO4 — CID 71560337

IUPACmethyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate
SMILESCOC(=O)C1=COC2(C1)C(=O)N(C)c1ccc(Br)cc12
InChIInChI=1S/C14H12BrNO4/c1-16-11-4-3-9(15)5-10(11)14(13(16)18)6-8(7-20-14)12(17)19-2/h3-5,7H,6H2,1-2H3
InChIKeyXOGSBALMVXEFTB-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.10
Rot. Bonds1

About methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate

methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate (PubChem CID 71560337) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate.

Molecular Properties

Compound Namemethyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate
PubChem CID71560337
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Namemethyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate
SMILESCOC(=O)C1=COC2(C1)C(=O)N(C)c1ccc(Br)cc12
InChIInChI=1S/C14H12BrNO4/c1-16-11-4-3-9(15)5-10(11)14(13(16)18)6-8(7-20-14)12(17)19-2/h3-5,7H,6H2,1-2H3
InChIKeyXOGSBALMVXEFTB-UHFFFAOYSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 4887303
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one
CID 1248498
methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 56958646
(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 40874742
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7281227
[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
CID 102206061
methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 90467840
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 132531168
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853136
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206

Frequently Asked Questions

What is the IUPAC name of methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate?
The IUPAC name of methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate (CID 71560337) is methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate.
What is the SMILES notation for methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate?
The canonical SMILES for methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate is COC(=O)C1=COC2(C1)C(=O)N(C)c1ccc(Br)cc12.
What is the InChIKey of methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate?
The InChIKey is XOGSBALMVXEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-16-11-4-3-9(15)5-10(11)14(13(16)18)6-8(7-20-14)12(17)19-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate?
methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate has a molecular weight of 338.16 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate is sourced from PubChem (CID 71560337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).