1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide

C111H99Cl3FN13O5 — CID 157302793

About 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide

1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 157302793) has the molecular formula C111H99Cl3FN13O5 and a molecular weight of 1820.46 g/mol. Its IUPAC name is 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
• PubChem CID: 157302793
• Molecular Formula: C111H99Cl3FN13O5
• Molecular Weight: 1820.46 g/mol
• Exact Mass: 1817.69
• IUPAC Name: 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5ccnc6[nH]ccc56)cccc34)cc2C)CC1.Cc1cc(CC(=O)c2ccc(C)c(/C=C/c3cnc4[nH]ccc4c3Cl)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(F)c(CC(=O)c2ccc(C)c(/C=C/c3cnc4[nH]ccc4c3Cl)c2)c1.Cc1cccc(CC(=O)c2ccc(C)c(/C=C/c3cnc4[nH]ccc4c3Cl)c2)c1
• InChI: InChI=1S/C32H33N5O2.C29H25ClN4O.C25H20ClFN2O.C25H21ClN2O/c1-3-36-16-18-37(19-17-36)21-23-10-11-24(20-22(23)2)35-32(38)27-8-4-7-26-25(27)6-5-9-29(26)39-30-13-15-34-31-28(30)12-14-33-31;1-18-10-21(12-25(11-18)34-16-20(3)33-17-34)13-27(35)23-5-4-19(2)22(14-23)6-7-24-15-32-29-26(28(24)30)8-9-31-29;1-15-3-8-22(27)20(11-15)13-23(30)18-5-4-16(2)17(12-18)6-7-19-14-29-25-21(24(19)26)9-10-28-25;1-16-4-3-5-18(12-16)13-23(29)20-7-6-17(2)19(14-20)8-9-21-15-28-25-22(24(21)26)10-11-27-25/h4-15,20H,3,16-19,21H2,1-2H3,(H,33,34)(H,35,38);4-12,14-17H,13H2,1-3H3,(H,31,32);3-12,14H,13H2,1-2H3,(H,28,29);3-12,14-15H,13H2,1-2H3,(H,27,28)/b;2*7-6+;9-8+
• InChIKey: BCCGBLKKAPVKFF-ZVPABEQBSA-N
• XLogP: 26.13
• TPSA: 228.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.46
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?

The IUPAC name of 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide (CID 157302793) is 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide.

What is the SMILES notation for 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?

The canonical SMILES for 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc4c(Oc5ccnc6[nH]ccc56)cccc34)cc2C)CC1.Cc1cc(CC(=O)c2ccc(C)c(/C=C/c3cnc4[nH]ccc4c3Cl)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(F)c(CC(=O)c2ccc(C)c(/C=C/c3cnc4[nH]ccc4c3Cl)c2)c1.Cc1cccc(CC(=O)c2ccc(C)c(/C=C/c3cnc4[nH]ccc4c3Cl)c2)c1.

What is the InChIKey of 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?

The InChIKey is BCCGBLKKAPVKFF-ZVPABEQBSA-N. The full InChI is InChI=1S/C32H33N5O2.C29H25ClN4O.C25H20ClFN2O.C25H21ClN2O/c1-3-36-16-18-37(19-17-36)21-23-10-11-24(20-22(23)2)35-32(38)27-8-4-7-26-25(27)6-5-9-29(26)39-30-13-15-34-31-28(30)12-14-33-31;1-18-10-21(12-25(11-18)34-16-20(3)33-17-34)13-27(35)23-5-4-19(2)22(14-23)6-7-24-15-32-29-26(28(24)30)8-9-31-29;1-15-3-8-22(27)20(11-15)13-23(30)18-5-4-16(2)17(12-18)6-7-19-14-29-25-21(24(19)26)9-10-28-25;1-16-4-3-5-18(12-16)13-23(29)20-7-6-17(2)19(14-20)8-9-21-15-28-25-22(24(21)26)10-11-27-25/h4-15,20H,3,16-19,21H2,1-2H3,(H,33,34)(H,35,38);4-12,14-17H,13H2,1-3H3,(H,31,32);3-12,14H,13H2,1-2H3,(H,28,29);3-12,14-15H,13H2,1-2H3,(H,27,28)/b;2*7-6+;9-8+.

What are the key properties of 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide?

1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 1820.46 g/mol, XLogP of 26.13, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(2-fluoro-5-methylphenyl)ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]ethanone;1-[3-[(E)-2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylphenyl]-2-(3-methylphenyl)ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 157302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).