diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C19H19BrN2O6 — CID 655539

IUPACdiethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C19H19BrN2O6/c1-4-26-16(23)13-9(3)28-15(21)14(17(24)27-5-2)19(13)11-8-10(20)6-7-12(11)22-18(19)25/h6-8H,4-5,21H2,1-3H3,(H,22,25)
InChIKeySPKWURVTNBQCAB-UHFFFAOYSA-N
MW451.27 g/mol
LogP2.24
Rot. Bonds4

About diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 655539) has the molecular formula C19H19BrN2O6 and a molecular weight of 451.27 g/mol. Its IUPAC name is diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Namediethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID655539
Molecular FormulaC19H19BrN2O6
Molecular Weight451.27 g/mol
Exact Mass450.04
IUPAC Namediethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C19H19BrN2O6/c1-4-26-16(23)13-9(3)28-15(21)14(17(24)27-5-2)19(13)11-8-10(20)6-7-12(11)22-18(19)25/h6-8H,4-5,21H2,1-3H3,(H,22,25)
InChIKeySPKWURVTNBQCAB-UHFFFAOYSA-N
XLogP2.24
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 655539) is diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is SPKWURVTNBQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O6/c1-4-26-16(23)13-9(3)28-15(21)14(17(24)27-5-2)19(13)11-8-10(20)6-7-12(11)22-18(19)25/h6-8H,4-5,21H2,1-3H3,(H,22,25).
What are the key properties of diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 451.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 655539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).