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

C20H27NO5 — CID 5307812

IUPAC2-O-cycloheptyl 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)OC3CCCCCC3)c2C)CC1C
InChIInChI=1S/C20H27NO5/c1-11-10-14-16(18(22)15(11)19(23)25-3)12(2)17(21-14)20(24)26-13-8-6-4-5-7-9-13/h11,13,15,21H,4-10H2,1-3H3
InChIKeyYEDPTFYLYMNUJB-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.37
Rot. Bonds3

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

2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (PubChem CID 5307812) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
PubChem CID5307812
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-O-cycloheptyl 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)OC3CCCCCC3)c2C)CC1C
InChIInChI=1S/C20H27NO5/c1-11-10-14-16(18(22)15(11)19(23)25-3)12(2)17(21-14)20(24)26-13-8-6-4-5-7-9-13/h11,13,15,21H,4-10H2,1-3H3
InChIKeyYEDPTFYLYMNUJB-UHFFFAOYSA-N
XLogP3.37
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate with MolForge

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Related Compounds

ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 258378
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697
Ethyl 3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindole-1-Carboxylate
CID 101481444
2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 17285441
Ethyl 4-isobutyryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 590694
2-methoxyethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4575047
ethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5134532
ethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3548222
isopropyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 866806
ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2058723
isopropyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2217829

Frequently Asked Questions

What is the IUPAC name of 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The IUPAC name of 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (CID 5307812) is 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The canonical SMILES for 2-O-cycloheptyl 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)OC3CCCCCC3)c2C)CC1C.
What is the InChIKey of 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The InChIKey is YEDPTFYLYMNUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-11-10-14-16(18(22)15(11)19(23)25-3)12(2)17(21-14)20(24)26-13-8-6-4-5-7-9-13/h11,13,15,21H,4-10H2,1-3H3.
What are the key properties of 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cycloheptyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 5307812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).