5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione

C24H16ClN3O2 — CID 54431941

IUPAC5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione
SMILESCc1cc(Nc2ccnc3ccccc23)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C24H16ClN3O2/c1-14-12-16(27-21-10-11-26-20-5-3-2-4-18(20)21)7-9-22(14)28-23(29)17-8-6-15(25)13-19(17)24(28)30/h2-13H,1H3,(H,26,27)
InChIKeyWIBSGVLYEAOKMC-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.74
Rot. Bonds3

About 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione

5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione (PubChem CID 54431941) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione
PubChem CID54431941
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Name5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione
SMILESCc1cc(Nc2ccnc3ccccc23)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C24H16ClN3O2/c1-14-12-16(27-21-10-11-26-20-5-3-2-4-18(20)21)7-9-22(14)28-23(29)17-8-6-15(25)13-19(17)24(28)30/h2-13H,1H3,(H,26,27)
InChIKeyWIBSGVLYEAOKMC-UHFFFAOYSA-N
XLogP5.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione (CID 54431941) is 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione is Cc1cc(Nc2ccnc3ccccc23)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione?
The InChIKey is WIBSGVLYEAOKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c1-14-12-16(27-21-10-11-26-20-5-3-2-4-18(20)21)7-9-22(14)28-23(29)17-8-6-15(25)13-19(17)24(28)30/h2-13H,1H3,(H,26,27).
What are the key properties of 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione?
5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione has a molecular weight of 413.86 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 54431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).