2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione

C114H92BrFN16O14 — CID 157066003

IUPAC2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione
SMILESCOc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1Br.Cc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.O=C1C=C(NCCc2c[nH]c3ccc(F)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccc(O)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIInChI=1S/C20H17N3O3.C20H17N3O2.C19H14FN3O2.C19H15N3O3.C19H15N3O2.C17H14BrNO2/c1-26-13-4-5-16-15(9-13)12(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;1-12-4-5-16-15(9-12)13(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;20-12-3-4-15-14(8-12)11(10-23-15)5-7-21-16-9-17(24)13-2-1-6-22-18(13)19(16)25;23-12-3-4-15-14(8-12)11(10-22-15)5-7-20-16-9-17(24)13-2-1-6-21-18(13)19(16)25;23-17-10-16(19(24)18-14(17)5-3-8-21-18)20-9-7-12-11-22-15-6-2-1-4-13(12)15;1-11-6-7-12(10-15(11)18)8-9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-5,7,9-11,21,23H,6,8H2,1H3;2-5,7,9-11,21,23H,6,8H2,1H3;1-4,6,8-10,21,23H,5,7H2;1-4,6,8-10,20,22-23H,5,7H2;1-6,8,10-11,20,22H,7,9H2;2-7,10H,8-9H2,1H3
InChIKeyABWODWLHNHHLMR-UHFFFAOYSA-N
MW2008.99 g/mol
LogP17.05
Rot. Bonds24

About 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione

2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione (PubChem CID 157066003) has the molecular formula C114H92BrFN16O14 and a molecular weight of 2008.99 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione
PubChem CID157066003
Molecular FormulaC114H92BrFN16O14
Molecular Weight2008.99 g/mol
Exact Mass2006.61
IUPAC Name2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione
SMILESCOc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1Br.Cc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.O=C1C=C(NCCc2c[nH]c3ccc(F)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccc(O)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIInChI=1S/C20H17N3O3.C20H17N3O2.C19H14FN3O2.C19H15N3O3.C19H15N3O2.C17H14BrNO2/c1-26-13-4-5-16-15(9-13)12(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;1-12-4-5-16-15(9-12)13(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;20-12-3-4-15-14(8-12)11(10-23-15)5-7-21-16-9-17(24)13-2-1-6-22-18(13)19(16)25;23-12-3-4-15-14(8-12)11(10-22-15)5-7-20-16-9-17(24)13-2-1-6-21-18(13)19(16)25;23-17-10-16(19(24)18-14(17)5-3-8-21-18)20-9-7-12-11-22-15-6-2-1-4-13(12)15;1-11-6-7-12(10-15(11)18)8-9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-5,7,9-11,21,23H,6,8H2,1H3;2-5,7,9-11,21,23H,6,8H2,1H3;1-4,6,8-10,21,23H,5,7H2;1-4,6,8-10,20,22-23H,5,7H2;1-6,8,10-11,20,22H,7,9H2;2-7,10H,8-9H2,1H3
InChIKeyABWODWLHNHHLMR-UHFFFAOYSA-N
XLogP17.05
TPSA441.09 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms146
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.99
LogP ≤ 517.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione?
The IUPAC name of 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione (CID 157066003) is 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione.
What is the SMILES notation for 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione?
The canonical SMILES for 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione is COc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1Br.Cc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.O=C1C=C(NCCc2c[nH]c3ccc(F)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccc(O)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21.
What is the InChIKey of 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione?
The InChIKey is ABWODWLHNHHLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C20H17N3O2.C19H14FN3O2.C19H15N3O3.C19H15N3O2.C17H14BrNO2/c1-26-13-4-5-16-15(9-13)12(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;1-12-4-5-16-15(9-12)13(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;20-12-3-4-15-14(8-12)11(10-23-15)5-7-21-16-9-17(24)13-2-1-6-22-18(13)19(16)25;23-12-3-4-15-14(8-12)11(10-22-15)5-7-20-16-9-17(24)13-2-1-6-21-18(13)19(16)25;23-17-10-16(19(24)18-14(17)5-3-8-21-18)20-9-7-12-11-22-15-6-2-1-4-13(12)15;1-11-6-7-12(10-15(11)18)8-9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-5,7,9-11,21,23H,6,8H2,1H3;2-5,7,9-11,21,23H,6,8H2,1H3;1-4,6,8-10,21,23H,5,7H2;1-4,6,8-10,20,22-23H,5,7H2;1-6,8,10-11,20,22H,7,9H2;2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione?
2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione has a molecular weight of 2008.99 g/mol, XLogP of 17.05, 24 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione is sourced from PubChem (CID 157066003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).