5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C21H22N2O7 — CID 3417705

IUPAC5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H22N2O7/c1-4-9-28-19(25)16-17(22)30-12(2)15(18(24)29-11-10-27-3)21(16)13-7-5-6-8-14(13)23-20(21)26/h4-8H,1,9-11,22H2,2-3H3,(H,23,26)
InChIKeyKNYSSXZXAHBOCL-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.27
Rot. Bonds7

About 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3417705) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3417705
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H22N2O7/c1-4-9-28-19(25)16-17(22)30-12(2)15(18(24)29-11-10-27-3)21(16)13-7-5-6-8-14(13)23-20(21)26/h4-8H,1,9-11,22H2,2-3H3,(H,23,26)
InChIKeyKNYSSXZXAHBOCL-UHFFFAOYSA-N
XLogP1.27
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 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) is 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12.
What is the InChIKey of 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is KNYSSXZXAHBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-4-9-28-19(25)16-17(22)30-12(2)15(18(24)29-11-10-27-3)21(16)13-7-5-6-8-14(13)23-20(21)26/h4-8H,1,9-11,22H2,2-3H3,(H,23,26).
What are the key properties of 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3417705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).