(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one

C18H15NO4 — CID 54763190

IUPAC(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2\Cc3c(n(C)c4ccccc34)C2=O)OC1=O
InChIInChI=1S/C18H15NO4/c1-10-7-15(23-18(10)21)22-9-11-8-13-12-5-3-4-6-14(12)19(2)16(13)17(11)20/h3-7,9,15H,8H2,1-2H3/b11-9+
InChIKeyOGEPLBMMBLPKOG-PKNBQFBNSA-N
MW309.32 g/mol
LogP2.65
Rot. Bonds2

About (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one

(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (PubChem CID 54763190) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
PubChem CID54763190
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2\Cc3c(n(C)c4ccccc34)C2=O)OC1=O
InChIInChI=1S/C18H15NO4/c1-10-7-15(23-18(10)21)22-9-11-8-13-12-5-3-4-6-14(12)19(2)16(13)17(11)20/h3-7,9,15H,8H2,1-2H3/b11-9+
InChIKeyOGEPLBMMBLPKOG-PKNBQFBNSA-N
XLogP2.65
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The IUPAC name of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (CID 54763190) is (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one.
What is the SMILES notation for (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The canonical SMILES for (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is CC1=CC(O/C=C2\Cc3c(n(C)c4ccccc34)C2=O)OC1=O.
What is the InChIKey of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The InChIKey is OGEPLBMMBLPKOG-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H15NO4/c1-10-7-15(23-18(10)21)22-9-11-8-13-12-5-3-4-6-14(12)19(2)16(13)17(11)20/h3-7,9,15H,8H2,1-2H3/b11-9+.
What are the key properties of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one has a molecular weight of 309.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).