ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate

C25H28N2O4 — CID 68569188

IUPACethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(C)(C)C1(C=Cc3ccc(N(C)C)cc3)OC(=O)CN21
InChIInChI=1S/C25H28N2O4/c1-6-30-23(29)18-9-12-21-20(15-18)24(2,3)25(27(21)16-22(28)31-25)14-13-17-7-10-19(11-8-17)26(4)5/h7-15H,6,16H2,1-5H3
InChIKeyWTEQAWMLWSYXRB-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.99
Rot. Bonds5

About ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate

ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate (PubChem CID 68569188) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate
PubChem CID68569188
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(C)(C)C1(C=Cc3ccc(N(C)C)cc3)OC(=O)CN21
InChIInChI=1S/C25H28N2O4/c1-6-30-23(29)18-9-12-21-20(15-18)24(2,3)25(27(21)16-22(28)31-25)14-13-17-7-10-19(11-8-17)26(4)5/h7-15H,6,16H2,1-5H3
InChIKeyWTEQAWMLWSYXRB-UHFFFAOYSA-N
XLogP3.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
The IUPAC name of ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate (CID 68569188) is ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate.
What is the SMILES notation for ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
The canonical SMILES for ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(C)(C)C1(C=Cc3ccc(N(C)C)cc3)OC(=O)CN21.
What is the InChIKey of ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
The InChIKey is WTEQAWMLWSYXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-6-30-23(29)18-9-12-21-20(15-18)24(2,3)25(27(21)16-22(28)31-25)14-13-17-7-10-19(11-8-17)26(4)5/h7-15H,6,16H2,1-5H3.
What are the key properties of ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-2-oxo-1H-[1,3]oxazolo[3,2-a]indole-6-carboxylate is sourced from PubChem (CID 68569188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).