ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate

C21H20N2O6 — CID 41452982

IUPACethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C21H20N2O6/c1-3-28-19(26)17-18(22)29-15-10-6-9-14(25)16(15)21(17)12-7-4-5-8-13(12)23(11(2)24)20(21)27/h4-5,7-8H,3,6,9-10,22H2,1-2H3/t21-/m1/s1
InChIKeyDBRQFPOJFHKBFR-OAQYLSRUSA-N
MW396.40 g/mol
LogP1.59
Rot. Bonds2

About ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate

ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (PubChem CID 41452982) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
PubChem CID41452982
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C21H20N2O6/c1-3-28-19(26)17-18(22)29-15-10-6-9-14(25)16(15)21(17)12-7-4-5-8-13(12)23(11(2)24)20(21)27/h4-5,7-8H,3,6,9-10,22H2,1-2H3/t21-/m1/s1
InChIKeyDBRQFPOJFHKBFR-OAQYLSRUSA-N
XLogP1.59
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 1418012
ethyl (4S)-2-amino-1'-(2-methylpropyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41281698
butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 51467606
ethyl (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7554604
ethyl (3S)-2'-amino-5-methoxy-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7579488
ethyl (4S)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313956
ethyl (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313952
methyl 2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 2859937
methyl (3R)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7228280
ethyl 2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carboxylate
CID 2969544
ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 6496903
Ethyl 2-amino-8'-fluoro-6'-methyl-2',5-dioxo-5,5',6,6',7,8-hexahydrodispiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline-4',1''-cyclopentane]-3-carboxylate
CID 17078983

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The IUPAC name of ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (CID 41452982) is ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The InChIKey is DBRQFPOJFHKBFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-28-19(26)17-18(22)29-15-10-6-9-14(25)16(15)21(17)12-7-4-5-8-13(12)23(11(2)24)20(21)27/h4-5,7-8H,3,6,9-10,22H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 41452982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).