[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate

C25H25N3O4 — CID 58454905

IUPAC[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate
SMILESCC/N=C1\O/C(=C/c2ccc3c(c2)C2CCCC2N3c2ccccc2)C(=O)N1COC=O
InChIInChI=1S/C25H25N3O4/c1-2-26-25-27(15-31-16-29)24(30)23(32-25)14-17-11-12-22-20(13-17)19-9-6-10-21(19)28(22)18-7-4-3-5-8-18/h3-5,7-8,11-14,16,19,21H,2,6,9-10,15H2,1H3/b23-14+,26-25-
InChIKeyMKPHROJDGGHYHZ-WRIATZMJSA-N
MW431.49 g/mol
LogP4.18
Rot. Bonds6

About [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate

[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate (PubChem CID 58454905) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate.

Molecular Properties

Compound Name[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate
PubChem CID58454905
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate
SMILESCC/N=C1\O/C(=C/c2ccc3c(c2)C2CCCC2N3c2ccccc2)C(=O)N1COC=O
InChIInChI=1S/C25H25N3O4/c1-2-26-25-27(15-31-16-29)24(30)23(32-25)14-17-11-12-22-20(13-17)19-9-6-10-21(19)28(22)18-7-4-3-5-8-18/h3-5,7-8,11-14,16,19,21H,2,6,9-10,15H2,1H3/b23-14+,26-25-
InChIKeyMKPHROJDGGHYHZ-WRIATZMJSA-N
XLogP4.18
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate?
The IUPAC name of [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate (CID 58454905) is [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate.
What is the SMILES notation for [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate?
The canonical SMILES for [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate is CC/N=C1\O/C(=C/c2ccc3c(c2)C2CCCC2N3c2ccccc2)C(=O)N1COC=O.
What is the InChIKey of [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate?
The InChIKey is MKPHROJDGGHYHZ-WRIATZMJSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-2-26-25-27(15-31-16-29)24(30)23(32-25)14-17-11-12-22-20(13-17)19-9-6-10-21(19)28(22)18-7-4-3-5-8-18/h3-5,7-8,11-14,16,19,21H,2,6,9-10,15H2,1H3/b23-14+,26-25-.
What are the key properties of [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate?
[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate has a molecular weight of 431.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate is sourced from PubChem (CID 58454905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).