(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one

C27H24N2O2 — CID 6106896

IUPAC(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
SMILESCc1ccc(OCCn2cc(/C=C3/C(=O)Nc4ccccc43)c3ccccc32)cc1C
InChIInChI=1S/C27H24N2O2/c1-18-11-12-21(15-19(18)2)31-14-13-29-17-20(22-7-4-6-10-26(22)29)16-24-23-8-3-5-9-25(23)28-27(24)30/h3-12,15-17H,13-14H2,1-2H3,(H,28,30)/b24-16+
InChIKeyHPJBXOSIWYCFAK-LFVJCYFKSA-N
MW408.50 g/mol
LogP5.83
Rot. Bonds5

About (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one

(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 6106896) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
PubChem CID6106896
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
SMILESCc1ccc(OCCn2cc(/C=C3/C(=O)Nc4ccccc43)c3ccccc32)cc1C
InChIInChI=1S/C27H24N2O2/c1-18-11-12-21(15-19(18)2)31-14-13-29-17-20(22-7-4-6-10-26(22)29)16-24-23-8-3-5-9-25(23)28-27(24)30/h3-12,15-17H,13-14H2,1-2H3,(H,28,30)/b24-16+
InChIKeyHPJBXOSIWYCFAK-LFVJCYFKSA-N
XLogP5.83
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374105
3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 3958106
(3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 21370122
(3E)-6-chloro-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6276779
5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3142014
(5E)-1-benzyl-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124540600
(3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374021
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
(3E)-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374174
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714159

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one (CID 6106896) is (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one is Cc1ccc(OCCn2cc(/C=C3/C(=O)Nc4ccccc43)c3ccccc32)cc1C.
What is the InChIKey of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is HPJBXOSIWYCFAK-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-18-11-12-21(15-19(18)2)31-14-13-29-17-20(22-7-4-6-10-26(22)29)16-24-23-8-3-5-9-25(23)28-27(24)30/h3-12,15-17H,13-14H2,1-2H3,(H,28,30)/b24-16+.
What are the key properties of (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 408.50 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 6106896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).