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

C25H28N2O7 — CID 51467606

IUPACbutyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OCC)c1ccccc12
InChIInChI=1S/C25H28N2O7/c1-3-5-13-33-23(30)21-22(26)34-18-12-8-11-17(28)20(18)25(21)15-9-6-7-10-16(15)27(24(25)31)14-19(29)32-4-2/h6-7,9-10H,3-5,8,11-14,26H2,1-2H3/t25-/m1/s1
InChIKeyKXZCAOUOMUIART-RUZDIDTESA-N
MW468.51 g/mol
LogP2.38
Rot. Bonds7

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

butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (PubChem CID 51467606) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Namebutyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
PubChem CID51467606
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Namebutyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OCC)c1ccccc12
InChIInChI=1S/C25H28N2O7/c1-3-5-13-33-23(30)21-22(26)34-18-12-8-11-17(28)20(18)25(21)15-9-6-7-10-16(15)27(24(25)31)14-19(29)32-4-2/h6-7,9-10H,3-5,8,11-14,26H2,1-2H3/t25-/m1/s1
InChIKeyKXZCAOUOMUIART-RUZDIDTESA-N
XLogP2.38
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
3-O'-butyl 5-O'-propan-2-yl 2'-amino-1-(2-ethoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3361867
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41452982
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3609744
methyl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2,4-dioxospiro[6,7-dihydro-5H-1-benzofuran-3,4'-quinoline]-3'-carboxylate
CID 17060878
ethyl 2-amino-1'-(2-ethoxy-2-oxoethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886426
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
ethyl 2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carboxylate
CID 2969544
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
ethyl (3S)-2'-amino-5-methoxy-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7579488

Frequently Asked Questions

What is the IUPAC name of butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The IUPAC name of butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (CID 51467606) is butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.
What is the SMILES notation for butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The canonical SMILES for butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OCC)c1ccccc12.
What is the InChIKey of butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The InChIKey is KXZCAOUOMUIART-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N2O7/c1-3-5-13-33-23(30)21-22(26)34-18-12-8-11-17(28)20(18)25(21)15-9-6-7-10-16(15)27(24(25)31)14-19(29)32-4-2/h6-7,9-10H,3-5,8,11-14,26H2,1-2H3/t25-/m1/s1.
What are the key properties of butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 51467606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).