ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate

C21H21NO4 — CID 11024568

IUPACethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)ON2c3ccccc3C(=O)[C@@]12c1ccccc1
InChIInChI=1S/C21H21NO4/c1-4-25-19(24)17-20(2,3)26-22-16-13-9-8-12-15(16)18(23)21(17,22)14-10-6-5-7-11-14/h5-13,17H,4H2,1-3H3/t17-,21+/m0/s1
InChIKeyOONRDWLDIZCKGZ-LAUBAEHRSA-N
MW351.40 g/mol
LogP3.49
Rot. Bonds3

About ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate

ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate (PubChem CID 11024568) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate
PubChem CID11024568
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nameethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)ON2c3ccccc3C(=O)[C@@]12c1ccccc1
InChIInChI=1S/C21H21NO4/c1-4-25-19(24)17-20(2,3)26-22-16-13-9-8-12-15(16)18(23)21(17,22)14-10-6-5-7-11-14/h5-13,17H,4H2,1-3H3/t17-,21+/m0/s1
InChIKeyOONRDWLDIZCKGZ-LAUBAEHRSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate (CID 11024568) is ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate is CCOC(=O)[C@H]1C(C)(C)ON2c3ccccc3C(=O)[C@@]12c1ccccc1.
What is the InChIKey of ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate?
The InChIKey is OONRDWLDIZCKGZ-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-25-19(24)17-20(2,3)26-22-16-13-9-8-12-15(16)18(23)21(17,22)14-10-6-5-7-11-14/h5-13,17H,4H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate?
ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate is sourced from PubChem (CID 11024568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).