(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one

C20H17NO2 — CID 90667038

IUPAC(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one
SMILESCc1cc(/C=C2\Cc3c([nH]c4ccccc34)C2=O)cc(C)c1O
InChIInChI=1S/C20H17NO2/c1-11-7-13(8-12(2)19(11)22)9-14-10-16-15-5-3-4-6-17(15)21-18(16)20(14)23/h3-9,21-22H,10H2,1-2H3/b14-9+
InChIKeyUARREZXQHNRRPL-NTEUORMPSA-N
MW303.36 g/mol
LogP4.31
Rot. Bonds1

About (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one

(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one (PubChem CID 90667038) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one
PubChem CID90667038
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one
SMILESCc1cc(/C=C2\Cc3c([nH]c4ccccc34)C2=O)cc(C)c1O
InChIInChI=1S/C20H17NO2/c1-11-7-13(8-12(2)19(11)22)9-14-10-16-15-5-3-4-6-17(15)21-18(16)20(14)23/h3-9,21-22H,10H2,1-2H3/b14-9+
InChIKeyUARREZXQHNRRPL-NTEUORMPSA-N
XLogP4.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one?
The IUPAC name of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one (CID 90667038) is (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one.
What is the SMILES notation for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one?
The canonical SMILES for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one is Cc1cc(/C=C2\Cc3c([nH]c4ccccc34)C2=O)cc(C)c1O.
What is the InChIKey of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one?
The InChIKey is UARREZXQHNRRPL-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17NO2/c1-11-7-13(8-12(2)19(11)22)9-14-10-16-15-5-3-4-6-17(15)21-18(16)20(14)23/h3-9,21-22H,10H2,1-2H3/b14-9+.
What are the key properties of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one?
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one has a molecular weight of 303.36 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one is sourced from PubChem (CID 90667038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).