(2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one

C26H24N2O4 — CID 54763295

IUPAC(2E)-7-[4-(dimethylamino)phenyl]-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)c4ccc(-c5ccc(N(C)C)cc5)cc34)C2=O)OC1=O
InChIInChI=1S/C26H24N2O4/c1-15-11-23(32-26(15)30)31-14-18-13-21-20-12-17(16-5-8-19(9-6-16)27(2)3)7-10-22(20)28(4)24(21)25(18)29/h5-12,14,23H,13H2,1-4H3/b18-14+
InChIKeyFTIUPSIHZZHCLK-NBVRZTHBSA-N
MW428.49 g/mol
LogP4.38
Rot. Bonds4

About (2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one

(2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (PubChem CID 54763295) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one.

Molecular Properties

Compound Name(2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
PubChem CID54763295
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(2E)-7-[4-(dimethylamino)phenyl]-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)c4ccc(-c5ccc(N(C)C)cc5)cc34)C2=O)OC1=O
InChIInChI=1S/C26H24N2O4/c1-15-11-23(32-26(15)30)31-14-18-13-21-20-12-17(16-5-8-19(9-6-16)27(2)3)7-10-22(20)28(4)24(21)25(18)29/h5-12,14,23H,13H2,1-4H3/b18-14+
InChIKeyFTIUPSIHZZHCLK-NBVRZTHBSA-N
XLogP4.38
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The IUPAC name of (2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (CID 54763295) is (2E)-7-[4-(dimethylamino)phenyl]-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)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The canonical SMILES for (2E)-7-[4-(dimethylamino)phenyl]-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)c4ccc(-c5ccc(N(C)C)cc5)cc34)C2=O)OC1=O.
What is the InChIKey of (2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The InChIKey is FTIUPSIHZZHCLK-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-15-11-23(32-26(15)30)31-14-18-13-21-20-12-17(16-5-8-19(9-6-16)27(2)3)7-10-22(20)28(4)24(21)25(18)29/h5-12,14,23H,13H2,1-4H3/b18-14+.
What are the key properties of (2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
(2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one has a molecular weight of 428.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[4-(dimethylamino)phenyl]-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).