N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide

C27H24N2O4 — CID 57117414

IUPACN-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide
SMILESCCc1c(C=C2C(=O)Nc3ccc(NC(=O)c4ccc(C=O)cc4)cc32)oc2c1CCCC2
InChIInChI=1S/C27H24N2O4/c1-2-19-20-5-3-4-6-24(20)33-25(19)14-22-21-13-18(11-12-23(21)29-27(22)32)28-26(31)17-9-7-16(15-30)8-10-17/h7-15H,2-6H2,1H3,(H,28,31)(H,29,32)
InChIKeyNQDJUXKNRXJCRI-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.28
Rot. Bonds5

About N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide

N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide (PubChem CID 57117414) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide.

Molecular Properties

Compound NameN-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide
PubChem CID57117414
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC NameN-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide
SMILESCCc1c(C=C2C(=O)Nc3ccc(NC(=O)c4ccc(C=O)cc4)cc32)oc2c1CCCC2
InChIInChI=1S/C27H24N2O4/c1-2-19-20-5-3-4-6-24(20)33-25(19)14-22-21-13-18(11-12-23(21)29-27(22)32)28-26(31)17-9-7-16(15-30)8-10-17/h7-15H,2-6H2,1H3,(H,28,31)(H,29,32)
InChIKeyNQDJUXKNRXJCRI-UHFFFAOYSA-N
XLogP5.28
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide?
The IUPAC name of N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide (CID 57117414) is N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide.
What is the SMILES notation for N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide?
The canonical SMILES for N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide is CCc1c(C=C2C(=O)Nc3ccc(NC(=O)c4ccc(C=O)cc4)cc32)oc2c1CCCC2.
What is the InChIKey of N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide?
The InChIKey is NQDJUXKNRXJCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-2-19-20-5-3-4-6-24(20)33-25(19)14-22-21-13-18(11-12-23(21)29-27(22)32)28-26(31)17-9-7-16(15-30)8-10-17/h7-15H,2-6H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide?
N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-4-formylbenzamide is sourced from PubChem (CID 57117414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).