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

C26H32N2O8 — CID 3361867

IUPAC3-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
SMILESCCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)C12C(=O)N(CC(=O)OCC)c1ccccc12
InChIInChI=1S/C26H32N2O8/c1-6-8-13-34-23(30)21-22(27)36-16(5)20(24(31)35-15(3)4)26(21)17-11-9-10-12-18(17)28(25(26)32)14-19(29)33-7-2/h9-12,15H,6-8,13-14,27H2,1-5H3
InChIKeyKHLBVALKNTUAJY-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.60
Rot. Bonds9

About 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

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 (PubChem CID 3361867) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID3361867
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name3-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
SMILESCCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)C12C(=O)N(CC(=O)OCC)c1ccccc12
InChIInChI=1S/C26H32N2O8/c1-6-8-13-34-23(30)21-22(27)36-16(5)20(24(31)35-15(3)4)26(21)17-11-9-10-12-18(17)28(25(26)32)14-19(29)33-7-2/h9-12,15H,6-8,13-14,27H2,1-5H3
InChIKeyKHLBVALKNTUAJY-UHFFFAOYSA-N
XLogP2.60
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29064578
3-O'-butyl 3-O-propan-2-yl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060961
butyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 51467606
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
dimethyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3818840
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
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
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272891
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 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)C12C(=O)N(CC(=O)OCC)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is KHLBVALKNTUAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-6-8-13-34-23(30)21-22(27)36-16(5)20(24(31)35-15(3)4)26(21)17-11-9-10-12-18(17)28(25(26)32)14-19(29)33-7-2/h9-12,15H,6-8,13-14,27H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 500.55 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3361867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).