N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

C27H28N4O3 — CID 146638176

IUPACN-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESC#C/C(C)=N\N(C)CCN1C(=O)C(C)(C)c2ccc(C(=O)NCc3cc4ccccc4o3)cc21
InChIInChI=1S/C27H28N4O3/c1-6-18(2)29-30(5)13-14-31-23-16-20(11-12-22(23)27(3,4)26(31)33)25(32)28-17-21-15-19-9-7-8-10-24(19)34-21/h1,7-12,15-16H,13-14,17H2,2-5H3,(H,28,32)/b29-18-
InChIKeyAACPHXGDZGISFY-MIXAMLLLSA-N
MW456.55 g/mol
LogP3.93
Rot. Bonds7

About N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (PubChem CID 146638176) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
PubChem CID146638176
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESC#C/C(C)=N\N(C)CCN1C(=O)C(C)(C)c2ccc(C(=O)NCc3cc4ccccc4o3)cc21
InChIInChI=1S/C27H28N4O3/c1-6-18(2)29-30(5)13-14-31-23-16-20(11-12-22(23)27(3,4)26(31)33)25(32)28-17-21-15-19-9-7-8-10-24(19)34-21/h1,7-12,15-16H,13-14,17H2,2-5H3,(H,28,32)/b29-18-
InChIKeyAACPHXGDZGISFY-MIXAMLLLSA-N
XLogP3.93
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 142502504
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-hydroxy-1-benzofuran-2-yl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592698
N-(1-benzofuran-2-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 86994452
1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 142502609
N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-[[4-fluoro-1-(2-methoxyethyl)-3-methylpyrazol-5-yl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592766
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
1-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 142502558
N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]benzamide
CID 87018603
N-(1-benzofuran-4-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592741
N-(1-benzofuran-2-ylmethyl)-3-methylquinoxaline-2-carboxamide
CID 140966924
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 146592690
methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252924

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (CID 146638176) is N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is C#C/C(C)=N\N(C)CCN1C(=O)C(C)(C)c2ccc(C(=O)NCc3cc4ccccc4o3)cc21.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The InChIKey is AACPHXGDZGISFY-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-6-18(2)29-30(5)13-14-31-23-16-20(11-12-22(23)27(3,4)26(31)33)25(32)28-17-21-15-19-9-7-8-10-24(19)34-21/h1,7-12,15-16H,13-14,17H2,2-5H3,(H,28,32)/b29-18-.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-1-[2-[[(Z)-but-3-yn-2-ylideneamino]-methylamino]ethyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is sourced from PubChem (CID 146638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).