(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one

C22H17NO4S — CID 54763243

IUPAC(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2\Cc3c(n(C)c4cc(-c5cccs5)ccc34)C2=O)OC1=O
InChIInChI=1S/C22H17NO4S/c1-12-8-19(27-22(12)25)26-11-14-9-16-15-6-5-13(18-4-3-7-28-18)10-17(15)23(2)20(16)21(14)24/h3-8,10-11,19H,9H2,1-2H3/b14-11+
InChIKeyBTQWNMVZOCHXBS-SDNWHVSQSA-N
MW391.45 g/mol
LogP4.38
Rot. Bonds3

About (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one

(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one (PubChem CID 54763243) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
PubChem CID54763243
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2\Cc3c(n(C)c4cc(-c5cccs5)ccc34)C2=O)OC1=O
InChIInChI=1S/C22H17NO4S/c1-12-8-19(27-22(12)25)26-11-14-9-16-15-6-5-13(18-4-3-7-28-18)10-17(15)23(2)20(16)21(14)24/h3-8,10-11,19H,9H2,1-2H3/b14-11+
InChIKeyBTQWNMVZOCHXBS-SDNWHVSQSA-N
XLogP4.38
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
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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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-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763248
(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)-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
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
1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-7-thiophen-2-yl-1H-cyclopenta[b]indol-3-one
CID 76190792
4-Methyl-6-thiophen-2-yl-1,2-dihydrocyclopenta[b]indol-3-one
CID 54763194
(2E)-4-methyl-2-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763249

Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
The IUPAC name of (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) is (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-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]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
The canonical SMILES for (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one is CC1=CC(O/C=C2\Cc3c(n(C)c4cc(-c5cccs5)ccc34)C2=O)OC1=O.
What is the InChIKey of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
The InChIKey is BTQWNMVZOCHXBS-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-12-8-19(27-22(12)25)26-11-14-9-16-15-6-5-13(18-4-3-7-28-18)10-17(15)23(2)20(16)21(14)24/h3-8,10-11,19H,9H2,1-2H3/b14-11+.
What are the key properties of (2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one?
(2E)-4-methyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one has a molecular weight of 391.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-6-thiophen-2-yl-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).