2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

C21H29NO5 — CID 17060640

IUPAC2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCCC3)c2C)CC1C
InChIInChI=1S/C21H29NO5/c1-12-11-15-17(19(23)16(12)20(24)26-3)13(2)18(22-15)21(25)27-14-9-7-5-4-6-8-10-14/h12,14,16,22H,4-11H2,1-3H3
InChIKeyMHHZRJRWCRQQHM-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.76
Rot. Bonds3

About 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (PubChem CID 17060640) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
PubChem CID17060640
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCCC3)c2C)CC1C
InChIInChI=1S/C21H29NO5/c1-12-11-15-17(19(23)16(12)20(24)26-3)13(2)18(22-15)21(25)27-14-9-7-5-4-6-8-10-14/h12,14,16,22H,4-11H2,1-3H3
InChIKeyMHHZRJRWCRQQHM-UHFFFAOYSA-N
XLogP3.76
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The IUPAC name of 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (CID 17060640) is 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The canonical SMILES for 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCCC3)c2C)CC1C.
What is the InChIKey of 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The InChIKey is MHHZRJRWCRQQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-12-11-15-17(19(23)16(12)20(24)26-3)13(2)18(22-15)21(25)27-14-9-7-5-4-6-8-10-14/h12,14,16,22H,4-11H2,1-3H3.
What are the key properties of 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 17060640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).