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

C14H17NO6 — CID 7313694

IUPACdiethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
SMILESCCOC(=O)[C@]12CC=CC[C@@]1(C(=O)OCC)NC(=O)C2=O
InChIInChI=1S/C14H17NO6/c1-3-20-11(18)13-7-5-6-8-14(13,12(19)21-4-2)15-10(17)9(13)16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)/t13-,14+/m1/s1
InChIKeyKNGVLTBVJWHCKJ-KGLIPLIRSA-N
MW295.29 g/mol
LogP-0.11
Rot. Bonds4

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

diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate (PubChem CID 7313694) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
PubChem CID7313694
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namediethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
SMILESCCOC(=O)[C@]12CC=CC[C@@]1(C(=O)OCC)NC(=O)C2=O
InChIInChI=1S/C14H17NO6/c1-3-20-11(18)13-7-5-6-8-14(13,12(19)21-4-2)15-10(17)9(13)16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)/t13-,14+/m1/s1
InChIKeyKNGVLTBVJWHCKJ-KGLIPLIRSA-N
XLogP-0.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.11
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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Related Compounds

diethyl 2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
CID 4202404
diethyl (3aR,7aR)-5-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
CID 11722843
diethyl (3aR,7aR)-6-methyl-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate
CID 14529271

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The IUPAC name of diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate (CID 7313694) is diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate.
What is the SMILES notation for diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The canonical SMILES for diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate is CCOC(=O)[C@]12CC=CC[C@@]1(C(=O)OCC)NC(=O)C2=O.
What is the InChIKey of diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
The InChIKey is KNGVLTBVJWHCKJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-20-11(18)13-7-5-6-8-14(13,12(19)21-4-2)15-10(17)9(13)16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)/t13-,14+/m1/s1.
What are the key properties of diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate?
diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate has a molecular weight of 295.29 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,7aR)-2,3-dioxo-4,7-dihydro-1H-indole-3a,7a-dicarboxylate is sourced from PubChem (CID 7313694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).