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

C27H26N2O4 — CID 54763395

IUPAC(2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5ccc(N(C)C)cc5)ccc4n3C)C2C)OC1=O
InChIInChI=1S/C27H26N2O4/c1-15-12-23(33-27(15)31)32-14-21-16(2)24-20-13-18(17-6-9-19(10-7-17)28(3)4)8-11-22(20)29(5)25(24)26(21)30/h6-14,16,23H,1-5H3/b21-14+
InChIKeyXCSYTOQYRFHRJT-KGENOOAVSA-N
MW442.52 g/mol
LogP4.94
Rot. Bonds4

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

(2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (PubChem CID 54763395) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-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]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
PubChem CID54763395
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
SMILESCC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5ccc(N(C)C)cc5)ccc4n3C)C2C)OC1=O
InChIInChI=1S/C27H26N2O4/c1-15-12-23(33-27(15)31)32-14-21-16(2)24-20-13-18(17-6-9-19(10-7-17)28(3)4)8-11-22(20)29(5)25(24)26(21)30/h6-14,16,23H,1-5H3/b21-14+
InChIKeyXCSYTOQYRFHRJT-KGENOOAVSA-N
XLogP4.94
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
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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Frequently Asked Questions

What is the IUPAC name of (2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-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]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (CID 54763395) is (2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-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]-1,4-dimethyl-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]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is CC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5ccc(N(C)C)cc5)ccc4n3C)C2C)OC1=O.
What is the InChIKey of (2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The InChIKey is XCSYTOQYRFHRJT-KGENOOAVSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15-12-23(33-27(15)31)32-14-21-16(2)24-20-13-18(17-6-9-19(10-7-17)28(3)4)8-11-22(20)29(5)25(24)26(21)30/h6-14,16,23H,1-5H3/b21-14+.
What are the key properties of (2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
(2E)-7-[4-(dimethylamino)phenyl]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one has a molecular weight of 442.52 g/mol, XLogP of 4.94, 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]-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).