ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea

C58H53FN12O9 — CID 159785572

About ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea

ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea (PubChem CID 159785572) has the molecular formula C58H53FN12O9 and a molecular weight of 1081.13 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea.

Molecular Properties

• Compound Name: ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea
• PubChem CID: 159785572
• Molecular Formula: C58H53FN12O9
• Molecular Weight: 1081.13 g/mol
• Exact Mass: 1080.40
• IUPAC Name: ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea
• SMILES: CCOC(=O)CCCNC(=O)Nc1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc([N+]#[C-])cc4)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C31H24N6O3.C27H29FN6O6/c1-32-22-11-13-23(14-12-22)35-31(40)36-26-10-6-9-24-25(19-34-28(24)26)29(38)30(39)37-17-15-21(16-18-37)27(33-2)20-7-4-3-5-8-20;1-2-40-20(35)9-6-10-29-27(39)32-24-22-21(19(28)16-31-24)18(15-30-22)23(36)26(38)34-13-11-33(12-14-34)25(37)17-7-4-3-5-8-17/h3-14,19,34H,15-18H2,(H2,35,36,40);3-5,7-8,15-16,30H,2,6,9-14H2,1H3,(H2,29,31,32,39)
• InChIKey: NHXDFMPTEMIMBE-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 256.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.13
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?

The IUPAC name of ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea (CID 159785572) is ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea.

What is the SMILES notation for ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?

The canonical SMILES for ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea is CCOC(=O)CCCNC(=O)Nc1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc([N+]#[C-])cc4)cccc23)CC1)c1ccccc1.

What is the InChIKey of ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?

The InChIKey is NHXDFMPTEMIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O3.C27H29FN6O6/c1-32-22-11-13-23(14-12-22)35-31(40)36-26-10-6-9-24-25(19-34-28(24)26)29(38)30(39)37-17-15-21(16-18-37)27(33-2)20-7-4-3-5-8-20;1-2-40-20(35)9-6-10-29-27(39)32-24-22-21(19(28)16-31-24)18(15-30-22)23(36)26(38)34-13-11-33(12-14-34)25(37)17-7-4-3-5-8-17/h3-14,19,34H,15-18H2,(H2,35,36,40);3-5,7-8,15-16,30H,2,6,9-14H2,1H3,(H2,29,31,32,39).

What are the key properties of ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?

ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea has a molecular weight of 1081.13 g/mol, XLogP of 8.83, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea is sourced from PubChem (CID 159785572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).