5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one

C28H28ClN3O3 — CID 70692372

IUPAC5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one
SMILESCCC(=C1C(=O)Nc2ccc(Cl)cc21)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1
InChIInChI=1S/C28H28ClN3O3/c1-3-21(26-22-17-20(29)8-9-23(22)30-27(26)33)25-11-10-24(35-25)18-6-4-7-19(16-18)28(34)32-13-5-12-31(2)14-15-32/h4,6-11,16-17H,3,5,12-15H2,1-2H3,(H,30,33)
InChIKeyBZJVKWLOCYVMBE-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.65
Rot. Bonds4

About 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one

5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one (PubChem CID 70692372) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one
PubChem CID70692372
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one
SMILESCCC(=C1C(=O)Nc2ccc(Cl)cc21)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1
InChIInChI=1S/C28H28ClN3O3/c1-3-21(26-22-17-20(29)8-9-23(22)30-27(26)33)25-11-10-24(35-25)18-6-4-7-19(16-18)28(34)32-13-5-12-31(2)14-15-32/h4,6-11,16-17H,3,5,12-15H2,1-2H3,(H,30,33)
InChIKeyBZJVKWLOCYVMBE-UHFFFAOYSA-N
XLogP5.65
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.65
H-Bond Donors ≤ 51
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-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one (CID 70692372) is 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one is CCC(=C1C(=O)Nc2ccc(Cl)cc21)c1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1.
What is the InChIKey of 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one?
The InChIKey is BZJVKWLOCYVMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-3-21(26-22-17-20(29)8-9-23(22)30-27(26)33)25-11-10-24(35-25)18-6-4-7-19(16-18)28(34)32-13-5-12-31(2)14-15-32/h4,6-11,16-17H,3,5,12-15H2,1-2H3,(H,30,33).
What are the key properties of 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one?
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one has a molecular weight of 490.00 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]propylidene]-1H-indol-2-one is sourced from PubChem (CID 70692372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).