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

C22H21NO2 — CID 170179954

IUPAC(2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one
SMILESCCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1
InChIInChI=1S/C22H21NO2/c1-3-25-17-8-5-15(6-9-17)13-16-7-10-18-19-12-14(2)4-11-20(19)23-21(18)22(16)24/h4-6,8-9,11-13,23H,3,7,10H2,1-2H3/b16-13+
InChIKeyIOELJHGEFDZARL-DTQAZKPQSA-N
MW331.42 g/mol
LogP5.09
Rot. Bonds3

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

(2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one (PubChem CID 170179954) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one
PubChem CID170179954
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one
SMILESCCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1
InChIInChI=1S/C22H21NO2/c1-3-25-17-8-5-15(6-9-17)13-16-7-10-18-19-12-14(2)4-11-20(19)23-21(18)22(16)24/h4-6,8-9,11-13,23H,3,7,10H2,1-2H3/b16-13+
InChIKeyIOELJHGEFDZARL-DTQAZKPQSA-N
XLogP5.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
The IUPAC name of (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one (CID 170179954) is (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one.
What is the SMILES notation for (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
The canonical SMILES for (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one is CCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)C2=O)cc1.
What is the InChIKey of (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
The InChIKey is IOELJHGEFDZARL-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-25-17-8-5-15(6-9-17)13-16-7-10-18-19-12-14(2)4-11-20(19)23-21(18)22(16)24/h4-6,8-9,11-13,23H,3,7,10H2,1-2H3/b16-13+.
What are the key properties of (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one?
(2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one has a molecular weight of 331.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-ethoxyphenyl)methylidene]-6-methyl-4,9-dihydro-3H-carbazol-1-one is sourced from PubChem (CID 170179954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).