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

C28H25N3O2 — CID 11977997

IUPAC2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21)NCCCc1ccccc1
InChIInChI=1S/C28H25N3O2/c32-27(29-16-8-11-20-9-2-1-3-10-20)19-31-18-21(22-12-5-7-15-26(22)31)17-24-23-13-4-6-14-25(23)30-28(24)33/h1-7,9-10,12-15,17-18H,8,11,16,19H2,(H,29,32)(H,30,33)/b24-17+
InChIKeySLQDOBPZNFXDRZ-JJIBRWJFSA-N
MW435.53 g/mol
LogP4.88
Rot. Bonds7

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

2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 11977997) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID11977997
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21)NCCCc1ccccc1
InChIInChI=1S/C28H25N3O2/c32-27(29-16-8-11-20-9-2-1-3-10-20)19-31-18-21(22-12-5-7-15-26(22)31)17-24-23-13-4-6-14-25(23)30-28(24)33/h1-7,9-10,12-15,17-18H,8,11,16,19H2,(H,29,32)(H,30,33)/b24-17+
InChIKeySLQDOBPZNFXDRZ-JJIBRWJFSA-N
XLogP4.88
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.88
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-[(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(4-phenylbutyl)acetamide
CID 73159721
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-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide (CID 11977997) is 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide is O=C(Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21)NCCCc1ccccc1.
What is the InChIKey of 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is SLQDOBPZNFXDRZ-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H25N3O2/c32-27(29-16-8-11-20-9-2-1-3-10-20)19-31-18-21(22-12-5-7-15-26(22)31)17-24-23-13-4-6-14-25(23)30-28(24)33/h1-7,9-10,12-15,17-18H,8,11,16,19H2,(H,29,32)(H,30,33)/b24-17+.
What are the key properties of 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide?
2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 435.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 11977997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).