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

C23H19BrN2O6 — CID 41281732

IUPACethyl (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
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H19BrN2O6/c1-2-30-21(28)19-20(25)32-17-9-11(16-4-3-7-31-16)8-15(27)18(17)23(19)13-10-12(24)5-6-14(13)26-22(23)29/h3-7,10-11H,2,8-9,25H2,1H3,(H,26,29)/t11-,23+/m1/s1
InChIKeySJHPGPUJDVQYPI-BGJPBQGDSA-N
MW499.32 g/mol
LogP3.40
Rot. Bonds3

About 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

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 (PubChem CID 41281732) has the molecular formula C23H19BrN2O6 and a molecular weight of 499.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID41281732
Molecular FormulaC23H19BrN2O6
Molecular Weight499.32 g/mol
Exact Mass498.04
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H19BrN2O6/c1-2-30-21(28)19-20(25)32-17-9-11(16-4-3-7-31-16)8-15(27)18(17)23(19)13-10-12(24)5-6-14(13)26-22(23)29/h3-7,10-11H,2,8-9,25H2,1H3,(H,26,29)/t11-,23+/m1/s1
InChIKeySJHPGPUJDVQYPI-BGJPBQGDSA-N
XLogP3.40
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
ethyl (4S,7R)-2-amino-7-(furan-2-yl)-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 29111843
ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 40977878
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
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
ethyl (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7554604
ethyl (3S,7'R)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydropyrano[4,3-b]pyran]-3'-carboxylate
CID 6581829
ethyl (3S)-2'-amino-5-methoxy-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7579488
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 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?
The InChIKey is SJHPGPUJDVQYPI-BGJPBQGDSA-N. The full InChI is InChI=1S/C23H19BrN2O6/c1-2-30-21(28)19-20(25)32-17-9-11(16-4-3-7-31-16)8-15(27)18(17)23(19)13-10-12(24)5-6-14(13)26-22(23)29/h3-7,10-11H,2,8-9,25H2,1H3,(H,26,29)/t11-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41281732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).