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

C23H19NO4S — CID 54763396

IUPAC(2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5cccs5)ccc4n3C)C2C)OC1=O
InChIInChI=1S/C23H19NO4S/c1-12-9-19(28-23(12)26)27-11-16-13(2)20-15-10-14(18-5-4-8-29-18)6-7-17(15)24(3)21(20)22(16)25/h4-11,13,19H,1-3H3/b16-11+
InChIKeyLZOHWRKYUCVALU-LFIBNONCSA-N
MW405.48 g/mol
LogP4.94
Rot. Bonds3

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

(2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one (PubChem CID 54763396) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one.

Molecular Properties

Compound Name(2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
PubChem CID54763396
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5cccs5)ccc4n3C)C2C)OC1=O
InChIInChI=1S/C23H19NO4S/c1-12-9-19(28-23(12)26)27-11-16-13(2)20-15-10-14(18-5-4-8-29-18)6-7-17(15)24(3)21(20)22(16)25/h4-11,13,19H,1-3H3/b16-11+
InChIKeyLZOHWRKYUCVALU-LFIBNONCSA-N
XLogP4.94
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.94
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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Related Compounds

(2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 44235449
(2E)-1,1,4-trimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]cyclopenta[b]indol-3-one
CID 44235450
(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763190
(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
CID 54763243
(2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763247
(2E)-4-methyl-2-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763248
(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
(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
CID 54763296
(2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763395
4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 76190721
4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
CID 76190736
4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
CID 76190750

Frequently Asked Questions

What is the IUPAC name of (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
The IUPAC name of (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one (CID 54763396) is (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one.
What is the SMILES notation for (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
The canonical SMILES for (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one is CC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5cccs5)ccc4n3C)C2C)OC1=O.
What is the InChIKey of (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
The InChIKey is LZOHWRKYUCVALU-LFIBNONCSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-12-9-19(28-23(12)26)27-11-16-13(2)20-15-10-14(18-5-4-8-29-18)6-7-17(15)24(3)21(20)22(16)25/h4-11,13,19H,1-3H3/b16-11+.
What are the key properties of (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
(2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one has a molecular weight of 405.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).