5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

C25H21ClN2O4 — CID 72539134

IUPAC5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)N3CCCC(O)C3)c2)o1
InChIInChI=1S/C25H21ClN2O4/c26-17-6-8-22-20(12-17)21(24(30)27-22)13-19-7-9-23(32-19)15-3-1-4-16(11-15)25(31)28-10-2-5-18(29)14-28/h1,3-4,6-9,11-13,18,29H,2,5,10,14H2,(H,27,30)
InChIKeyVCWZQXMZZXQMFF-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.69
Rot. Bonds3

About 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one

5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72539134) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID72539134
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)N3CCCC(O)C3)c2)o1
InChIInChI=1S/C25H21ClN2O4/c26-17-6-8-22-20(12-17)21(24(30)27-22)13-19-7-9-23(32-19)15-3-1-4-16(11-15)25(31)28-10-2-5-18(29)14-28/h1,3-4,6-9,11-13,18,29H,2,5,10,14H2,(H,27,30)
InChIKeyVCWZQXMZZXQMFF-UHFFFAOYSA-N
XLogP4.69
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 72539134) is 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)N3CCCC(O)C3)c2)o1.
What is the InChIKey of 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is VCWZQXMZZXQMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-17-6-8-22-20(12-17)21(24(30)27-22)13-19-7-9-23(32-19)15-3-1-4-16(11-15)25(31)28-10-2-5-18(29)14-28/h1,3-4,6-9,11-13,18,29H,2,5,10,14H2,(H,27,30).
What are the key properties of 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one?
5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 448.91 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).