2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide

C29H27N3O2 — CID 73159721

IUPAC2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide
SMILESO=C(Cn1cc(C=C2C(=O)Nc3ccccc32)c2ccccc21)NCCCCc1ccccc1
InChIInChI=1S/C29H27N3O2/c33-28(30-17-9-8-12-21-10-2-1-3-11-21)20-32-19-22(23-13-5-7-16-27(23)32)18-25-24-14-4-6-15-26(24)31-29(25)34/h1-7,10-11,13-16,18-19H,8-9,12,17,20H2,(H,30,33)(H,31,34)
InChIKeyGVVWUVKHWLMESZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.27
Rot. Bonds8

About 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide

2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide (PubChem CID 73159721) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide
PubChem CID73159721
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide
SMILESO=C(Cn1cc(C=C2C(=O)Nc3ccccc32)c2ccccc21)NCCCCc1ccccc1
InChIInChI=1S/C29H27N3O2/c33-28(30-17-9-8-12-21-10-2-1-3-11-21)20-32-19-22(23-13-5-7-16-27(23)32)18-25-24-14-4-6-15-26(24)31-29(25)34/h1-7,10-11,13-16,18-19H,8-9,12,17,20H2,(H,30,33)(H,31,34)
InChIKeyGVVWUVKHWLMESZ-UHFFFAOYSA-N
XLogP5.27
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide
CID 143304651
2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide
CID 11977997
N-[3-(1-formylpiperidin-4-yl)propyl]-2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]acetamide
CID 73159722
2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 21370038
N-benzyl-2-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265951
N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265950
(3Z)-3-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 143304674
3-[[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 3419928
3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 3276576
3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 3958106
10-[(2R)-2-hydroxy-3-[3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]propyl]acridin-9-one
CID 155810643
2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126201058

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide?
The IUPAC name of 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide (CID 73159721) is 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide.
What is the SMILES notation for 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide?
The canonical SMILES for 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide is O=C(Cn1cc(C=C2C(=O)Nc3ccccc32)c2ccccc21)NCCCCc1ccccc1.
What is the InChIKey of 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide?
The InChIKey is GVVWUVKHWLMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c33-28(30-17-9-8-12-21-10-2-1-3-11-21)20-32-19-22(23-13-5-7-16-27(23)32)18-25-24-14-4-6-15-26(24)31-29(25)34/h1-7,10-11,13-16,18-19H,8-9,12,17,20H2,(H,30,33)(H,31,34).
What are the key properties of 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide?
2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide has a molecular weight of 449.55 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide is sourced from PubChem (CID 73159721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).