methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate

C22H16Br2O6 — CID 164686557

IUPACmethyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1([C@@]2(C(=O)OC)Cc3cc(Br)ccc3C2=O)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C22H16Br2O6/c1-29-19(27)21(9-11-7-13(23)3-5-15(11)17(21)25)22(20(28)30-2)10-12-8-14(24)4-6-16(12)18(22)26/h3-8H,9-10H2,1-2H3/t21-,22-/m0/s1
InChIKeyIKLQCTHIFNZAAC-VXKWHMMOSA-N
MW536.17 g/mol
LogP3.71
Rot. Bonds3

About methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate

methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 164686557) has the molecular formula C22H16Br2O6 and a molecular weight of 536.17 g/mol. Its IUPAC name is methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
PubChem CID164686557
Molecular FormulaC22H16Br2O6
Molecular Weight536.17 g/mol
Exact Mass533.93
IUPAC Namemethyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1([C@@]2(C(=O)OC)Cc3cc(Br)ccc3C2=O)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C22H16Br2O6/c1-29-19(27)21(9-11-7-13(23)3-5-15(11)17(21)25)22(20(28)30-2)10-12-8-14(24)4-6-16(12)18(22)26/h3-8H,9-10H2,1-2H3/t21-,22-/m0/s1
InChIKeyIKLQCTHIFNZAAC-VXKWHMMOSA-N
XLogP3.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate
CID 132821473
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
CID 134844255
5-bromospiro[3H-indene-2,4'-cyclopentene]-1-one
CID 155929540
methyl (2R)-2-amino-7-bromo-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 58466875
(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione
CID 56642761
tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate
CID 101444361
methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate;hydrochloride
CID 19710615
dimethyl 3,6-dibromofluorene-9,9-dicarboxylate
CID 139293216
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate (CID 164686557) is methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate is COC(=O)[C@]1([C@@]2(C(=O)OC)Cc3cc(Br)ccc3C2=O)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is IKLQCTHIFNZAAC-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H16Br2O6/c1-29-19(27)21(9-11-7-13(23)3-5-15(11)17(21)25)22(20(28)30-2)10-12-8-14(24)4-6-16(12)18(22)26/h3-8H,9-10H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate?
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 536.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 164686557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).