(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one

C23H27NO2 — CID 22500209

IUPAC(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
SMILESCOc1c(C(C)C)cc(/C=C2/C(=O)Nc3ccc(C)cc32)cc1C(C)C
InChIInChI=1S/C23H27NO2/c1-13(2)17-10-16(11-18(14(3)4)22(17)26-6)12-20-19-9-15(5)7-8-21(19)24-23(20)25/h7-14H,1-6H3,(H,24,25)/b20-12+
InChIKeyDUIPRNYYGNYVGP-UDWIEESQSA-N
MW349.47 g/mol
LogP5.74
Rot. Bonds4

About (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one

(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one (PubChem CID 22500209) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
PubChem CID22500209
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
SMILESCOc1c(C(C)C)cc(/C=C2/C(=O)Nc3ccc(C)cc32)cc1C(C)C
InChIInChI=1S/C23H27NO2/c1-13(2)17-10-16(11-18(14(3)4)22(17)26-6)12-20-19-9-15(5)7-8-21(19)24-23(20)25/h7-14H,1-6H3,(H,24,25)/b20-12+
InChIKeyDUIPRNYYGNYVGP-UDWIEESQSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 54391150
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500204
CID 177342268
CID 177342268
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3E)-5-fluoro-3-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 22500239
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
6-hydroxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one;N-[3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-1H-indol-6-yl]acetamide
CID 158270852
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one (CID 22500209) is (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one is COc1c(C(C)C)cc(/C=C2/C(=O)Nc3ccc(C)cc32)cc1C(C)C.
What is the InChIKey of (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is DUIPRNYYGNYVGP-UDWIEESQSA-N. The full InChI is InChI=1S/C23H27NO2/c1-13(2)17-10-16(11-18(14(3)4)22(17)26-6)12-20-19-9-15(5)7-8-21(19)24-23(20)25/h7-14H,1-6H3,(H,24,25)/b20-12+.
What are the key properties of (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one?
(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 349.47 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 22500209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).