4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one

C28H23Cl2N3O3 — CID 164517439

IUPAC4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one
SMILESO=C1COCCN1c1ccc(N2C(=O)C(Cl)C2c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H23Cl2N3O3/c29-19-7-5-18(6-8-19)15-31-16-23(22-3-1-2-4-24(22)31)27-26(30)28(35)33(27)21-11-9-20(10-12-21)32-13-14-36-17-25(32)34/h1-12,16,26-27H,13-15,17H2
InChIKeyWVKQENOIIAYPKR-UHFFFAOYSA-N
MW520.42 g/mol
LogP5.40
Rot. Bonds5

About 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one

4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one (PubChem CID 164517439) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one
PubChem CID164517439
Molecular FormulaC28H23Cl2N3O3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC Name4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one
SMILESO=C1COCCN1c1ccc(N2C(=O)C(Cl)C2c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H23Cl2N3O3/c29-19-7-5-18(6-8-19)15-31-16-23(22-3-1-2-4-24(22)31)27-26(30)28(35)33(27)21-11-9-20(10-12-21)32-13-14-36-17-25(32)34/h1-12,16,26-27H,13-15,17H2
InChIKeyWVKQENOIIAYPKR-UHFFFAOYSA-N
XLogP5.40
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one?
The IUPAC name of 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one (CID 164517439) is 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one is O=C1COCCN1c1ccc(N2C(=O)C(Cl)C2c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one?
The InChIKey is WVKQENOIIAYPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c29-19-7-5-18(6-8-19)15-31-16-23(22-3-1-2-4-24(22)31)27-26(30)28(35)33(27)21-11-9-20(10-12-21)32-13-14-36-17-25(32)34/h1-12,16,26-27H,13-15,17H2.
What are the key properties of 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one?
4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one has a molecular weight of 520.42 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-4-oxoazetidin-1-yl]phenyl]morpholin-3-one is sourced from PubChem (CID 164517439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).