(2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one

C24H25NO3 — CID 155533190

IUPAC(2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one
SMILESCCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1OCC
InChIInChI=1S/C24H25NO3/c1-4-27-21-11-7-16(14-22(21)28-5-2)13-17-8-9-18-19-12-15(3)6-10-20(19)25-23(18)24(17)26/h6-7,10-14,25H,4-5,8-9H2,1-3H3/b17-13+
InChIKeyFDJKOZPXIZQOQD-GHRIWEEISA-N
MW375.47 g/mol
LogP5.49
Rot. Bonds5

About (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one

(2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one (PubChem CID 155533190) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one
PubChem CID155533190
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one
SMILESCCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1OCC
InChIInChI=1S/C24H25NO3/c1-4-27-21-11-7-16(14-22(21)28-5-2)13-17-8-9-18-19-12-15(3)6-10-20(19)25-23(18)24(17)26/h6-7,10-14,25H,4-5,8-9H2,1-3H3/b17-13+
InChIKeyFDJKOZPXIZQOQD-GHRIWEEISA-N
XLogP5.49
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
The IUPAC name of (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one (CID 155533190) is (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one.
What is the SMILES notation for (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
The canonical SMILES for (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one is CCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1OCC.
What is the InChIKey of (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
The InChIKey is FDJKOZPXIZQOQD-GHRIWEEISA-N. The full InChI is InChI=1S/C24H25NO3/c1-4-27-21-11-7-16(14-22(21)28-5-2)13-17-8-9-18-19-12-15(3)6-10-20(19)25-23(18)24(17)26/h6-7,10-14,25H,4-5,8-9H2,1-3H3/b17-13+.
What are the key properties of (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
(2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one has a molecular weight of 375.47 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-diethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one is sourced from PubChem (CID 155533190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).