5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C21H22N2O8 — CID 1215509

IUPAC5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC)=C(N)O1
InChIInChI=1S/C21H22N2O8/c1-4-29-14(24)10-13-15(19(26)30-5-2)21(16(17(22)31-13)18(25)28-3)11-8-6-7-9-12(11)23-20(21)27/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyCPEUDRWVNFKHGZ-NRFANRHFSA-N
MW430.41 g/mol
LogP1.02
Rot. Bonds6

About 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 1215509) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID1215509
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC)=C(N)O1
InChIInChI=1S/C21H22N2O8/c1-4-29-14(24)10-13-15(19(26)30-5-2)21(16(17(22)31-13)18(25)28-3)11-8-6-7-9-12(11)23-20(21)27/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyCPEUDRWVNFKHGZ-NRFANRHFSA-N
XLogP1.02
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215713
3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3832418
3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 26914374
5-O'-ethyl 3-O'-propan-2-yl (3R)-2'-amino-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1115110
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
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
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485

Frequently Asked Questions

What is the IUPAC name of 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 1215509) is 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC)=C(N)O1.
What is the InChIKey of 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is CPEUDRWVNFKHGZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-4-29-14(24)10-13-15(19(26)30-5-2)21(16(17(22)31-13)18(25)28-3)11-8-6-7-9-12(11)23-20(21)27/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)/t21-/m0/s1.
What are the key properties of 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 430.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 1215509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).