5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate

C26H24N2O6 — CID 17272946

IUPAC5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC=CCN1C(=O)C2(C(C(=O)OCc3ccccc3)=C(C)OC(N)=C2C(=O)OC)c2ccccc21
InChIInChI=1S/C26H24N2O6/c1-4-14-28-19-13-9-8-12-18(19)26(25(28)31)20(16(2)34-22(27)21(26)23(29)32-3)24(30)33-15-17-10-6-5-7-11-17/h4-13H,1,14-15,27H2,2-3H3
InChIKeyRLESRMZWVROZRE-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.85
Rot. Bonds6

About 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 17272946) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID17272946
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC=CCN1C(=O)C2(C(C(=O)OCc3ccccc3)=C(C)OC(N)=C2C(=O)OC)c2ccccc21
InChIInChI=1S/C26H24N2O6/c1-4-14-28-19-13-9-8-12-18(19)26(25(28)31)20(16(2)34-22(27)21(26)23(29)32-3)24(30)33-15-17-10-6-5-7-11-17/h4-13H,1,14-15,27H2,2-3H3
InChIKeyRLESRMZWVROZRE-UHFFFAOYSA-N
XLogP2.85
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O'-ethyl 3-O'-methyl (3R)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215541
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
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
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
dimethyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3818840
methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 7185202
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
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29056137
methyl 2'-amino-7'-methyl-2,5'-dioxo-1-prop-2-enyl-6'-(pyridin-4-ylmethyl)spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886549
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074

Frequently Asked Questions

What is the IUPAC name of 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 17272946) is 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate is C=CCN1C(=O)C2(C(C(=O)OCc3ccccc3)=C(C)OC(N)=C2C(=O)OC)c2ccccc21.
What is the InChIKey of 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is RLESRMZWVROZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-4-14-28-19-13-9-8-12-18(19)26(25(28)31)20(16(2)34-22(27)21(26)23(29)32-3)24(30)33-15-17-10-6-5-7-11-17/h4-13H,1,14-15,27H2,2-3H3.
What are the key properties of 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 460.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 17272946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).