2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

C18H23NO5 — CID 7014329

IUPAC2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2c([nH]c(C(=O)OC3CCCC3)c2C)C[C@@H]1C
InChIInChI=1S/C18H23NO5/c1-9-8-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)24-11-6-4-5-7-11/h9,11,13,19H,4-8H2,1-3H3/t9-,13-/m0/s1
InChIKeyDJLGSTKNGBXRSF-ZANVPECISA-N
MW333.38 g/mol
LogP2.59
Rot. Bonds3

About 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (PubChem CID 7014329) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
PubChem CID7014329
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2c([nH]c(C(=O)OC3CCCC3)c2C)C[C@@H]1C
InChIInChI=1S/C18H23NO5/c1-9-8-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)24-11-6-4-5-7-11/h9,11,13,19H,4-8H2,1-3H3/t9-,13-/m0/s1
InChIKeyDJLGSTKNGBXRSF-ZANVPECISA-N
XLogP2.59
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The IUPAC name of 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (CID 7014329) is 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The canonical SMILES for 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is COC(=O)[C@@H]1C(=O)c2c([nH]c(C(=O)OC3CCCC3)c2C)C[C@@H]1C.
What is the InChIKey of 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The InChIKey is DJLGSTKNGBXRSF-ZANVPECISA-N. The full InChI is InChI=1S/C18H23NO5/c1-9-8-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)24-11-6-4-5-7-11/h9,11,13,19H,4-8H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 7014329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).