ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate

C22H18Br2N2O5 — CID 139091252

IUPACethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1[C@@]1(C(=O)OCC)Nc2ccc(Br)cc2C1=O
InChIInChI=1S/C22H18Br2N2O5/c1-3-30-20(28)18-17(13-9-11(23)5-7-15(13)25-18)22(21(29)31-4-2)19(27)14-10-12(24)6-8-16(14)26-22/h5-10,25-26H,3-4H2,1-2H3/t22-/m1/s1
InChIKeyDLHUOWDHROKBEF-JOCHJYFZSA-N
MW550.20 g/mol
LogP4.94
Rot. Bonds5

About ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate

ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate (PubChem CID 139091252) has the molecular formula C22H18Br2N2O5 and a molecular weight of 550.20 g/mol. Its IUPAC name is ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate
PubChem CID139091252
Molecular FormulaC22H18Br2N2O5
Molecular Weight550.20 g/mol
Exact Mass547.96
IUPAC Nameethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1[C@@]1(C(=O)OCC)Nc2ccc(Br)cc2C1=O
InChIInChI=1S/C22H18Br2N2O5/c1-3-30-20(28)18-17(13-9-11(23)5-7-15(13)25-18)22(21(29)31-4-2)19(27)14-10-12(24)6-8-16(14)26-22/h5-10,25-26H,3-4H2,1-2H3/t22-/m1/s1
InChIKeyDLHUOWDHROKBEF-JOCHJYFZSA-N
XLogP4.94
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.20
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
CID 146459885
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
CID 3715613
ethyl 6-hydroxy-3,4-dimethyl-1,9-dihydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 10314040
ethyl 5-bromo-3-[2-(trifluoromethyl)pyrrol-1-yl]sulfonyl-1H-indole-2-carboxylate
CID 69224096
methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
CID 139554536
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
CID 59778158

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate (CID 139091252) is ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1[C@@]1(C(=O)OCC)Nc2ccc(Br)cc2C1=O.
What is the InChIKey of ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The InChIKey is DLHUOWDHROKBEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18Br2N2O5/c1-3-30-20(28)18-17(13-9-11(23)5-7-15(13)25-18)22(21(29)31-4-2)19(27)14-10-12(24)6-8-16(14)26-22/h5-10,25-26H,3-4H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate?
ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate has a molecular weight of 550.20 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 139091252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).