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

C21H21BrN2O5 — CID 3125788

IUPACethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H21BrN2O5/c1-4-28-18(26)16-17(23)29-14-9-20(2,3)8-13(25)15(14)21(16)11-7-10(22)5-6-12(11)24-19(21)27/h5-7H,4,8-9,23H2,1-3H3,(H,24,27)
InChIKeyLMYRMERUWOGLNI-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.05
Rot. Bonds2

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

ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate (PubChem CID 3125788) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
PubChem CID3125788
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Nameethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H21BrN2O5/c1-4-28-18(26)16-17(23)29-14-9-20(2,3)8-13(25)15(14)21(16)11-7-10(22)5-6-12(11)24-19(21)27/h5-7H,4,8-9,23H2,1-3H3,(H,24,27)
InChIKeyLMYRMERUWOGLNI-UHFFFAOYSA-N
XLogP3.05
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate (CID 3125788) is ethyl 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 ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
The InChIKey is LMYRMERUWOGLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-4-28-18(26)16-17(23)29-14-9-20(2,3)8-13(25)15(14)21(16)11-7-10(22)5-6-12(11)24-19(21)27/h5-7H,4,8-9,23H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate?
ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-5-bromo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate is sourced from PubChem (CID 3125788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).