diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate

C22H22N2O6 — CID 5132269

IUPACdiethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC#CCN1C(=O)C2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21
InChIInChI=1S/C22H22N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(21(24)27)16(19(25)28-6-2)13(4)30-18(23)17(22)20(26)29-7-3/h1,8-11H,6-7,12,23H2,2-4H3
InChIKeyQBIXTHUKSSZDJA-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.50
Rot. Bonds5

About diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate

diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 5132269) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Namediethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID5132269
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namediethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESC#CCN1C(=O)C2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21
InChIInChI=1S/C22H22N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(21(24)27)16(19(25)28-6-2)13(4)30-18(23)17(22)20(26)29-7-3/h1,8-11H,6-7,12,23H2,2-4H3
InChIKeyQBIXTHUKSSZDJA-UHFFFAOYSA-N
XLogP1.50
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 5132269) is diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate is C#CCN1C(=O)C2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21.
What is the InChIKey of diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is QBIXTHUKSSZDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-5-12-24-15-11-9-8-10-14(15)22(21(24)27)16(19(25)28-6-2)13(4)30-18(23)17(22)20(26)29-7-3/h1,8-11H,6-7,12,23H2,2-4H3.
What are the key properties of diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2'-amino-6'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 5132269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).