(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one

C22H21NO2 — CID 90667037

IUPAC(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one
SMILESCc1cc(/C=C2\CCc3c(n(C)c4ccccc34)C2=O)cc(C)c1O
InChIInChI=1S/C22H21NO2/c1-13-10-15(11-14(2)21(13)24)12-16-8-9-18-17-6-4-5-7-19(17)23(3)20(18)22(16)25/h4-7,10-12,24H,8-9H2,1-3H3/b16-12+
InChIKeyTWSSVOYRRJDNOS-FOWTUZBSSA-N
MW331.42 g/mol
LogP4.71
Rot. Bonds1

About (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one

(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one (PubChem CID 90667037) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one
PubChem CID90667037
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one
SMILESCc1cc(/C=C2\CCc3c(n(C)c4ccccc34)C2=O)cc(C)c1O
InChIInChI=1S/C22H21NO2/c1-13-10-15(11-14(2)21(13)24)12-16-8-9-18-17-6-4-5-7-19(17)23(3)20(18)22(16)25/h4-7,10-12,24H,8-9H2,1-3H3/b16-12+
InChIKeyTWSSVOYRRJDNOS-FOWTUZBSSA-N
XLogP4.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.71
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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one?
The IUPAC name of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one (CID 90667037) is (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one.
What is the SMILES notation for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one?
The canonical SMILES for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one is Cc1cc(/C=C2\CCc3c(n(C)c4ccccc34)C2=O)cc(C)c1O.
What is the InChIKey of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one?
The InChIKey is TWSSVOYRRJDNOS-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H21NO2/c1-13-10-15(11-14(2)21(13)24)12-16-8-9-18-17-6-4-5-7-19(17)23(3)20(18)22(16)25/h4-7,10-12,24H,8-9H2,1-3H3/b16-12+.
What are the key properties of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one?
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one has a molecular weight of 331.42 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-9-methyl-3,4-dihydrocarbazol-1-one is sourced from PubChem (CID 90667037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).