methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate

C20H19BrN2O5 — CID 3125790

IUPACmethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C20H19BrN2O5/c1-19(2)7-12(24)14-13(8-19)28-16(22)15(17(25)27-3)20(14)10-6-9(21)4-5-11(10)23-18(20)26/h4-6H,7-8,22H2,1-3H3,(H,23,26)
InChIKeyICFHTYYNVQGONA-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.66
Rot. Bonds1

About methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate

methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate (PubChem CID 3125790) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
PubChem CID3125790
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Namemethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C20H19BrN2O5/c1-19(2)7-12(24)14-13(8-19)28-16(22)15(17(25)27-3)20(14)10-6-9(21)4-5-11(10)23-18(20)26/h4-6H,7-8,22H2,1-3H3,(H,23,26)
InChIKeyICFHTYYNVQGONA-UHFFFAOYSA-N
XLogP2.66
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
The IUPAC name of methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate (CID 3125790) is methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
The InChIKey is ICFHTYYNVQGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-19(2)7-12(24)14-13(8-19)28-16(22)15(17(25)27-3)20(14)10-6-9(21)4-5-11(10)23-18(20)26/h4-6H,7-8,22H2,1-3H3,(H,23,26).
What are the key properties of methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate is sourced from PubChem (CID 3125790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).