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

C26H23NO5 — CID 54763394

IUPAC(2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
SMILESCOc1ccc(-c2ccc3c(c2)c2c(n3C)C(=O)/C(=C/OC3C=C(C)C(=O)O3)C2C)cc1
InChIInChI=1S/C26H23NO5/c1-14-11-22(32-26(14)29)31-13-20-15(2)23-19-12-17(16-5-8-18(30-4)9-6-16)7-10-21(19)27(3)24(23)25(20)28/h5-13,15,22H,1-4H3/b20-13+
InChIKeyVANDIRRKYFATOP-DEDYPNTBSA-N
MW429.47 g/mol
LogP4.88
Rot. Bonds4

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

(2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (PubChem CID 54763394) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2E)-7-(4-methoxyphenyl)-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-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
PubChem CID54763394
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
SMILESCOc1ccc(-c2ccc3c(c2)c2c(n3C)C(=O)/C(=C/OC3C=C(C)C(=O)O3)C2C)cc1
InChIInChI=1S/C26H23NO5/c1-14-11-22(32-26(14)29)31-13-20-15(2)23-19-12-17(16-5-8-18(30-4)9-6-16)7-10-21(19)27(3)24(23)25(20)28/h5-13,15,22H,1-4H3/b20-13+
InChIKeyVANDIRRKYFATOP-DEDYPNTBSA-N
XLogP4.88
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.88
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-methoxyphenyl)-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-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (CID 54763394) is (2E)-7-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is COc1ccc(-c2ccc3c(c2)c2c(n3C)C(=O)/C(=C/OC3C=C(C)C(=O)O3)C2C)cc1.
What is the InChIKey of (2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
The InChIKey is VANDIRRKYFATOP-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H23NO5/c1-14-11-22(32-26(14)29)31-13-20-15(2)23-19-12-17(16-5-8-18(30-4)9-6-16)7-10-21(19)27(3)24(23)25(20)28/h5-13,15,22H,1-4H3/b20-13+.
What are the key properties of (2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?
(2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one has a molecular weight of 429.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-(4-methoxyphenyl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).