3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one

C26H26N4O3 — CID 72539075

IUPAC3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3ccc(C=C4C(=O)Nc5ccccc54)o3)cn2)CC1
InChIInChI=1S/C26H26N4O3/c1-29(2)18-11-13-30(14-12-18)26(32)23-9-7-17(16-27-23)24-10-8-19(33-24)15-21-20-5-3-4-6-22(20)28-25(21)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,31)
InChIKeyZNAPNKDNVQBNIV-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.00
Rot. Bonds4

About 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one

3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72539075) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID72539075
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3ccc(C=C4C(=O)Nc5ccccc54)o3)cn2)CC1
InChIInChI=1S/C26H26N4O3/c1-29(2)18-11-13-30(14-12-18)26(32)23-9-7-17(16-27-23)24-10-8-19(33-24)15-21-20-5-3-4-6-22(20)28-25(21)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,31)
InChIKeyZNAPNKDNVQBNIV-UHFFFAOYSA-N
XLogP4.00
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 72539075) is 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one is CN(C)C1CCN(C(=O)c2ccc(-c3ccc(C=C4C(=O)Nc5ccccc54)o3)cn2)CC1.
What is the InChIKey of 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is ZNAPNKDNVQBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-29(2)18-11-13-30(14-12-18)26(32)23-9-7-17(16-27-23)24-10-8-19(33-24)15-21-20-5-3-4-6-22(20)28-25(21)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,31).
What are the key properties of 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 442.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-[4-(dimethylamino)piperidine-1-carbonyl]-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72539075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).