diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate

C15H19NO6 — CID 14529271

IUPACdiethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
SMILESCCOC(=O)[C@]12CC=C(C)C[C@@]1(C(=O)OCC)NC(=O)C2=O
InChIInChI=1S/C15H19NO6/c1-4-21-12(19)14-7-6-9(3)8-15(14,13(20)22-5-2)16-11(18)10(14)17/h6H,4-5,7-8H2,1-3H3,(H,16,18)/t14-,15+/m1/s1
InChIKeyYCWRSISNTOFBAH-CABCVRRESA-N
MW309.32 g/mol
LogP0.28
Rot. Bonds4

About diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate

diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate (PubChem CID 14529271) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
PubChem CID14529271
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namediethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
SMILESCCOC(=O)[C@]12CC=C(C)C[C@@]1(C(=O)OCC)NC(=O)C2=O
InChIInChI=1S/C15H19NO6/c1-4-21-12(19)14-7-6-9(3)8-15(14,13(20)22-5-2)16-11(18)10(14)17/h6H,4-5,7-8H2,1-3H3,(H,16,18)/t14-,15+/m1/s1
InChIKeyYCWRSISNTOFBAH-CABCVRRESA-N
XLogP0.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The IUPAC name of diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate (CID 14529271) is diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate.
What is the SMILES notation for diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The canonical SMILES for diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate is CCOC(=O)[C@]12CC=C(C)C[C@@]1(C(=O)OCC)NC(=O)C2=O.
What is the InChIKey of diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The InChIKey is YCWRSISNTOFBAH-CABCVRRESA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-21-12(19)14-7-6-9(3)8-15(14,13(20)22-5-2)16-11(18)10(14)17/h6H,4-5,7-8H2,1-3H3,(H,16,18)/t14-,15+/m1/s1.
What are the key properties of diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate has a molecular weight of 309.32 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate is sourced from PubChem (CID 14529271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).