ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

C19H15BrN2O6 — CID 17272748

IUPACethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C19H15BrN2O6/c1-3-26-16(23)14-15(21)28-12-6-8(2)27-17(24)13(12)19(14)10-7-9(20)4-5-11(10)22-18(19)25/h4-7H,3,21H2,1-2H3,(H,22,25)
InChIKeyUUWXXUHXZWLOHS-UHFFFAOYSA-N
MW447.24 g/mol
LogP2.07
Rot. Bonds2

About ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (PubChem CID 17272748) has the molecular formula C19H15BrN2O6 and a molecular weight of 447.24 g/mol. Its IUPAC name is ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
PubChem CID17272748
Molecular FormulaC19H15BrN2O6
Molecular Weight447.24 g/mol
Exact Mass446.01
IUPAC Nameethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C19H15BrN2O6/c1-3-26-16(23)14-15(21)28-12-6-8(2)27-17(24)13(12)19(14)10-7-9(20)4-5-11(10)22-18(19)25/h4-7H,3,21H2,1-2H3,(H,22,25)
InChIKeyUUWXXUHXZWLOHS-UHFFFAOYSA-N
XLogP2.07
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (CID 17272748) is ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The InChIKey is UUWXXUHXZWLOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6/c1-3-26-16(23)14-15(21)28-12-6-8(2)27-17(24)13(12)19(14)10-7-9(20)4-5-11(10)22-18(19)25/h4-7H,3,21H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate has a molecular weight of 447.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-5-bromo-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is sourced from PubChem (CID 17272748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).