3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C21H24N2O6 — CID 3825241

IUPAC3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H24N2O6/c1-6-27-17(24)14-11(2)28-16(22)15(18(25)29-20(3,4)5)21(14)12-9-7-8-10-13(12)23-19(21)26/h7-10H,6,22H2,1-5H3,(H,23,26)
InChIKeyOXTVBRNDWXOIIZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.26
Rot. Bonds3

About 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3825241) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3825241
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H24N2O6/c1-6-27-17(24)14-11(2)28-16(22)15(18(25)29-20(3,4)5)21(14)12-9-7-8-10-13(12)23-19(21)26/h7-10H,6,22H2,1-5H3,(H,23,26)
InChIKeyOXTVBRNDWXOIIZ-UHFFFAOYSA-N
XLogP2.26
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7350997
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444
ethyl 2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3580763
3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
CID 7266668
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3282502
5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 51392210
5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7046187
benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035785
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3417705
5-O'-ethyl 3-O'-methyl 2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3692658

Frequently Asked Questions

What is the IUPAC name of 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3825241) is 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is OXTVBRNDWXOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-6-27-17(24)14-11(2)28-16(22)15(18(25)29-20(3,4)5)21(14)12-9-7-8-10-13(12)23-19(21)26/h7-10H,6,22H2,1-5H3,(H,23,26).
What are the key properties of 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3825241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).