(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

C27H27NO2 — CID 126128601

IUPAC(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCc1ccc(COc2ccc(/C=C3\C(=O)N(CC(C)C)c4ccccc43)cc2)cc1
InChIInChI=1S/C27H27NO2/c1-19(2)17-28-26-7-5-4-6-24(26)25(27(28)29)16-21-12-14-23(15-13-21)30-18-22-10-8-20(3)9-11-22/h4-16,19H,17-18H2,1-3H3/b25-16-
InChIKeyXIRFIJIYTBOZAW-XYGWBWBKSA-N
MW397.52 g/mol
LogP6.12
Rot. Bonds6

About (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126128601) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126128601
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCc1ccc(COc2ccc(/C=C3\C(=O)N(CC(C)C)c4ccccc43)cc2)cc1
InChIInChI=1S/C27H27NO2/c1-19(2)17-28-26-7-5-4-6-24(26)25(27(28)29)16-21-12-14-23(15-13-21)30-18-22-10-8-20(3)9-11-22/h4-16,19H,17-18H2,1-3H3/b25-16-
InChIKeyXIRFIJIYTBOZAW-XYGWBWBKSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
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

(3Z)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126405
(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126125228
(3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122985
(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126117128
(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122400
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110631
methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 7972073
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
(3Z)-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126238
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (CID 126128601) is (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is Cc1ccc(COc2ccc(/C=C3\C(=O)N(CC(C)C)c4ccccc43)cc2)cc1.
What is the InChIKey of (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is XIRFIJIYTBOZAW-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H27NO2/c1-19(2)17-28-26-7-5-4-6-24(26)25(27(28)29)16-21-12-14-23(15-13-21)30-18-22-10-8-20(3)9-11-22/h4-16,19H,17-18H2,1-3H3/b25-16-.
What are the key properties of (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 397.52 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126128601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).