2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C25H27N3O3 — CID 126201058

IUPAC2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H27N3O3/c1-3-28-23-12-7-5-10-20(23)21(25(28)30)15-18-16-27(22-11-6-4-9-19(18)22)17-24(29)26-13-8-14-31-2/h4-7,9-12,15-16H,3,8,13-14,17H2,1-2H3,(H,26,29)/b21-15+
InChIKeyCPPQUHXYQNGPAI-RCCKNPSSSA-N
MW417.51 g/mol
LogP3.70
Rot. Bonds8

About 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126201058) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID126201058
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H27N3O3/c1-3-28-23-12-7-5-10-20(23)21(25(28)30)15-18-16-27(22-11-6-4-9-19(18)22)17-24(29)26-13-8-14-31-2/h4-7,9-12,15-16H,3,8,13-14,17H2,1-2H3,(H,26,29)/b21-15+
InChIKeyCPPQUHXYQNGPAI-RCCKNPSSSA-N
XLogP3.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 6239425
2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 2188648
2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 21370038
2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714211
2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155476
2-[3-[(Z)-[1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714154
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714140
2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126148167
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2290958
(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one
CID 126210887
2-[3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-phenylpropyl)acetamide
CID 11977997

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126201058) is 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is CCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is CPPQUHXYQNGPAI-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-28-23-12-7-5-10-20(23)21(25(28)30)15-18-16-27(22-11-6-4-9-19(18)22)17-24(29)26-13-8-14-31-2/h4-7,9-12,15-16H,3,8,13-14,17H2,1-2H3,(H,26,29)/b21-15+.
What are the key properties of 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 417.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126201058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).