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

C28H30N2O6 — CID 29111843

IUPACethyl (4S,7R)-2-amino-7-(furan-2-yl)-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12
InChIInChI=1S/C28H30N2O6/c1-4-34-26(32)24-25(29)36-22-15-17(21-10-7-13-35-21)14-20(31)23(22)28(24)18-8-5-6-9-19(18)30(27(28)33)12-11-16(2)3/h5-10,13,16-17H,4,11-12,14-15,29H2,1-3H3/t17-,28-/m0/s1
InChIKeyJSPVHOZLTYFXIZ-HPGBDJQBSA-N
MW490.56 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 29111843) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4S,7R)-2-amino-7-(furan-2-yl)-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
PubChem CID29111843
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Nameethyl (4S,7R)-2-amino-7-(furan-2-yl)-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12
InChIInChI=1S/C28H30N2O6/c1-4-34-26(32)24-25(29)36-22-15-17(21-10-7-13-35-21)14-20(31)23(22)28(24)18-8-5-6-9-19(18)30(27(28)33)12-11-16(2)3/h5-10,13,16-17H,4,11-12,14-15,29H2,1-3H3/t17-,28-/m0/s1
InChIKeyJSPVHOZLTYFXIZ-HPGBDJQBSA-N
XLogP4.07
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 6496903
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
methyl 2-[(4R,7R)-2-amino-3-cyano-7-(furan-2-yl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl]acetate
CID 1044572
ethyl (4S)-2-amino-1'-(2-methylpropyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41281698
ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41455781
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'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313956
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 (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313952
2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 23475399
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41452982
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is JSPVHOZLTYFXIZ-HPGBDJQBSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-4-34-26(32)24-25(29)36-22-15-17(21-10-7-13-35-21)14-20(31)23(22)28(24)18-8-5-6-9-19(18)30(27(28)33)12-11-16(2)3/h5-10,13,16-17H,4,11-12,14-15,29H2,1-3H3/t17-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29111843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).