ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate

C23H15BrN2O6 — CID 54590009

IUPACethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H15BrN2O6/c1-2-31-21(29)16-20(25)32-19-15(17(27)11-5-3-4-6-12(11)18(19)28)23(16)13-9-10(24)7-8-14(13)26-22(23)30/h3-9H,2,25H2,1H3,(H,26,30)
InChIKeyZMSQOOVOHFNTNQ-UHFFFAOYSA-N
MW495.29 g/mol
LogP2.74
Rot. Bonds2

About ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate

ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate (PubChem CID 54590009) has the molecular formula C23H15BrN2O6 and a molecular weight of 495.29 g/mol. Its IUPAC name is ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
PubChem CID54590009
Molecular FormulaC23H15BrN2O6
Molecular Weight495.29 g/mol
Exact Mass494.01
IUPAC Nameethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H15BrN2O6/c1-2-31-21(29)16-20(25)32-19-15(17(27)11-5-3-4-6-12(11)18(19)28)23(16)13-9-10(24)7-8-14(13)26-22(23)30/h3-9H,2,25H2,1H3,(H,26,30)
InChIKeyZMSQOOVOHFNTNQ-UHFFFAOYSA-N
XLogP2.74
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate with MolForge

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Related Compounds

3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 2030158
5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3799123
ethyl (3S,7'S)-2'-amino-5-bromo-7'-(furan-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 41281732
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927379
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate
CID 56589977
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3824147
methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125777
ethyl (3R)-2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 97038245
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741
3-O'-tert-butyl 5-O'-propan-2-yl (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1388187

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate (CID 54590009) is ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate?
The InChIKey is ZMSQOOVOHFNTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O6/c1-2-31-21(29)16-20(25)32-19-15(17(27)11-5-3-4-6-12(11)18(19)28)23(16)13-9-10(24)7-8-14(13)26-22(23)30/h3-9H,2,25H2,1H3,(H,26,30).
What are the key properties of ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate?
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate has a molecular weight of 495.29 g/mol, XLogP of 2.74, 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-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate is sourced from PubChem (CID 54590009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).