2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

C23H17BrN2O7 — CID 171985469

IUPAC2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H17BrN2O7/c1-30-8-9-31-20(27)17-19(25)33-18-12-4-2-3-5-15(12)32-21(28)16(18)23(17)13-10-11(24)6-7-14(13)26-22(23)29/h2-7,10H,8-9,25H2,1H3,(H,26,29)
InChIKeyHLZWWVDHCGYTMV-UHFFFAOYSA-N
MW513.30 g/mol
LogP2.55
Rot. Bonds4

About 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate (PubChem CID 171985469) has the molecular formula C23H17BrN2O7 and a molecular weight of 513.30 g/mol. Its IUPAC name is 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
PubChem CID171985469
Molecular FormulaC23H17BrN2O7
Molecular Weight513.30 g/mol
Exact Mass512.02
IUPAC Name2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H17BrN2O7/c1-30-8-9-31-20(27)17-19(25)33-18-12-4-2-3-5-15(12)32-21(28)16(18)23(17)13-10-11(24)6-7-14(13)26-22(23)29/h2-7,10H,8-9,25H2,1H3,(H,26,29)
InChIKeyHLZWWVDHCGYTMV-UHFFFAOYSA-N
XLogP2.55
TPSA130.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate
CID 94855555
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
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
5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 51392210
2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 39352088
5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione
CID 122374997
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927379
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125777
ethyl 2'-amino-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]quinoline]-3'-carboxylate
CID 3162765
methyl 2'-amino-1-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 3642232

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
The IUPAC name of 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate (CID 171985469) is 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
The canonical SMILES for 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate is COCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
The InChIKey is HLZWWVDHCGYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O7/c1-30-8-9-31-20(27)17-19(25)33-18-12-4-2-3-5-15(12)32-21(28)16(18)23(17)13-10-11(24)6-7-14(13)26-22(23)29/h2-7,10H,8-9,25H2,1H3,(H,26,29).
What are the key properties of 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate?
2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate has a molecular weight of 513.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate is sourced from PubChem (CID 171985469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).