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

C20H22N2O7 — CID 3239646

IUPAC3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C20H22N2O7/c1-4-27-18(24)15-16(21)29-11(2)14(17(23)28-10-9-26-3)20(15)12-7-5-6-8-13(12)22-19(20)25/h5-8H,4,9-10,21H2,1-3H3,(H,22,25)
InChIKeyPBNUBEIHHNXYJI-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.10
Rot. Bonds6

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

3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3239646) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3239646
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C20H22N2O7/c1-4-27-18(24)15-16(21)29-11(2)14(17(23)28-10-9-26-3)20(15)12-7-5-6-8-13(12)22-19(20)25/h5-8H,4,9-10,21H2,1-3H3,(H,22,25)
InChIKeyPBNUBEIHHNXYJI-UHFFFAOYSA-N
XLogP1.10
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3239646) is 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is PBNUBEIHHNXYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-27-18(24)15-16(21)29-11(2)14(17(23)28-10-9-26-3)20(15)12-7-5-6-8-13(12)22-19(20)25/h5-8H,4,9-10,21H2,1-3H3,(H,22,25).
What are the key properties of 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 402.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3239646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).